3-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile;2-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-2,3-dimethyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)-1H-pyrrolo[3,2-c]pyridin-4-one;4-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(2-oxopropyl)-2-(triazol-2-yl)-[1,3]thiazolo[5,4-d]pyrimidine-5,7-dione

C134H153N15O24S4 — CID 160670189

IUPAC3-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile;2-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-2,3-dimethyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)-1H-pyrrolo[3,2-c]pyridin-4-one;4-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(2-oxopropyl)-2-(triazol-2-yl)-[1,3]thiazolo[5,4-d]pyrimidine-5,7-dione
SMILESCOc1ccccc1[C@H](Cc1cn(C(C)(C)C(=O)O)c(=O)c2cc(-c3ncco3)sc12)OC1CCCCC1.COc1ccccc1[C@H](Cc1cn(C(C)(C)C(C)=O)c(=O)c2c(C)c(-c3ncco3)[nH]c12)OC(C)C.COc1ccccc1[C@H](Cc1cn(C(C)(C)C(C)=O)c(=O)c2c(C)c(C)sc12)OC(C)C.COc1ccccc1[C@H](Cc1cn(CCC#N)c(=O)c2c(C)c(-c3ncco3)sc12)OC1CCCCC1.COc1ccccc1[C@H](Cn1c(=O)n(CC(C)=O)c(=O)c2nc(-n3nccn3)sc21)OC(C)C
InChIInChI=1S/C29H31N3O4S.C29H32N2O6S.C28H33N3O5.C26H33NO4S.C22H24N6O5S/c1-19-25-27(37-26(19)28-31-14-16-35-28)20(18-32(29(25)33)15-8-13-30)17-24(36-21-9-4-3-5-10-21)22-11-6-7-12-23(22)34-2;1-29(2,28(33)34)31-17-18(25-21(27(31)32)16-24(38-25)26-30-13-14-36-26)15-23(37-19-9-5-4-6-10-19)20-11-7-8-12-22(20)35-3;1-16(2)36-22(20-10-8-9-11-21(20)34-7)14-19-15-31(28(5,6)18(4)32)27(33)23-17(3)24(30-25(19)23)26-29-12-13-35-26;1-15(2)31-22(20-11-9-10-12-21(20)30-8)13-19-14-27(26(6,7)18(5)28)25(29)23-16(3)17(4)32-24(19)23;1-13(2)33-17(15-7-5-6-8-16(15)32-4)12-27-20-18(19(30)26(22(27)31)11-14(3)29)25-21(34-20)28-23-9-10-24-28/h6-7,11-12,14,16,18,21,24H,3-5,8-10,15,17H2,1-2H3;7-8,11-14,16-17,19,23H,4-6,9-10,15H2,1-3H3,(H,33,34);8-13,15-16,22,30H,14H2,1-7H3;9-12,14-15,22H,13H2,1-8H3;5-10,13,17H,11-12H2,1-4H3/t24-;23-;2*22-;17-/m00000/s1
InChIKeyRMVFRKWHYDCERT-WJAVNKGSSA-N
MW2486.05 g/mol
LogP25.78
Rot. Bonds44

About 3-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile;2-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-2,3-dimethyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)-1H-pyrrolo[3,2-c]pyridin-4-one;4-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(2-oxopropyl)-2-(triazol-2-yl)-[1,3]thiazolo[5,4-d]pyrimidine-5,7-dione

3-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile;2-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-2,3-dimethyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)-1H-pyrrolo[3,2-c]pyridin-4-one;4-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(2-oxopropyl)-2-(triazol-2-yl)-[1,3]thiazolo[5,4-d]pyrimidine-5,7-dione (PubChem CID 160670189) has the molecular formula C134H153N15O24S4 and a molecular weight of 2486.05 g/mol. Its IUPAC name is 3-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile;2-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-2,3-dimethyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)-1H-pyrrolo[3,2-c]pyridin-4-one;4-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(2-oxopropyl)-2-(triazol-2-yl)-[1,3]thiazolo[5,4-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name3-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile;2-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-2,3-dimethyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)-1H-pyrrolo[3,2-c]pyridin-4-one;4-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(2-oxopropyl)-2-(triazol-2-yl)-[1,3]thiazolo[5,4-d]pyrimidine-5,7-dione
PubChem CID160670189
Molecular FormulaC134H153N15O24S4
Molecular Weight2486.05 g/mol
Exact Mass2484.01
IUPAC Name3-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile;2-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-2,3-dimethyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)-1H-pyrrolo[3,2-c]pyridin-4-one;4-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(2-oxopropyl)-2-(triazol-2-yl)-[1,3]thiazolo[5,4-d]pyrimidine-5,7-dione
SMILESCOc1ccccc1[C@H](Cc1cn(C(C)(C)C(=O)O)c(=O)c2cc(-c3ncco3)sc12)OC1CCCCC1.COc1ccccc1[C@H](Cc1cn(C(C)(C)C(C)=O)c(=O)c2c(C)c(-c3ncco3)[nH]c12)OC(C)C.COc1ccccc1[C@H](Cc1cn(C(C)(C)C(C)=O)c(=O)c2c(C)c(C)sc12)OC(C)C.COc1ccccc1[C@H](Cc1cn(CCC#N)c(=O)c2c(C)c(-c3ncco3)sc12)OC1CCCCC1.COc1ccccc1[C@H](Cn1c(=O)n(CC(C)=O)c(=O)c2nc(-n3nccn3)sc21)OC(C)C
InChIInChI=1S/C29H31N3O4S.C29H32N2O6S.C28H33N3O5.C26H33NO4S.C22H24N6O5S/c1-19-25-27(37-26(19)28-31-14-16-35-28)20(18-32(29(25)33)15-8-13-30)17-24(36-21-9-4-3-5-10-21)22-11-6-7-12-23(22)34-2;1-29(2,28(33)34)31-17-18(25-21(27(31)32)16-24(38-25)26-30-13-14-36-26)15-23(37-19-9-5-4-6-10-19)20-11-7-8-12-22(20)35-3;1-16(2)36-22(20-10-8-9-11-21(20)34-7)14-19-15-31(28(5,6)18(4)32)27(33)23-17(3)24(30-25(19)23)26-29-12-13-35-26;1-15(2)31-22(20-11-9-10-12-21(20)30-8)13-19-14-27(26(6,7)18(5)28)25(29)23-16(3)17(4)32-24(19)23;1-13(2)33-17(15-7-5-6-8-16(15)32-4)12-27-20-18(19(30)26(22(27)31)11-14(3)29)25-21(34-20)28-23-9-10-24-28/h6-7,11-12,14,16,18,21,24H,3-5,8-10,15,17H2,1-2H3;7-8,11-14,16-17,19,23H,4-6,9-10,15H2,1-3H3,(H,33,34);8-13,15-16,22,30H,14H2,1-7H3;9-12,14-15,22H,13H2,1-8H3;5-10,13,17H,11-12H2,1-4H3/t24-;23-;2*22-;17-/m00000/s1
InChIKeyRMVFRKWHYDCERT-WJAVNKGSSA-N
XLogP25.78
TPSA474.08 Ų
H-Bond Donors2
H-Bond Acceptors41
Rotatable Bonds44
Heavy Atoms177
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002486.05
LogP ≤ 525.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1041

Analyze 3-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile;2-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-2,3-dimethyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)-1H-pyrrolo[3,2-c]pyridin-4-one;4-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(2-oxopropyl)-2-(triazol-2-yl)-[1,3]thiazolo[5,4-d]pyrimidine-5,7-dione with MolForge

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Launch Full Analysis

Related Compounds

2-[1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-6-ethoxycarbonyl-5-methyl-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid;2-[7-[(2S)-2-cyclohexyloxy-2-(3-methoxy-2-pyridinyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxoimidazo[4,5-d]pyridazin-5-yl]-2-methylpropanoic acid;1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methylsulfonylethyl)-6-(1,3-oxazol-2-yl)-2,2-dioxoimidazo[4,5-c][1,2,6]thiadiazin-4-one;2-[1-[(2R)-2-(2-methoxyphenyl)-2-phenoxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid;1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-3-(2-methyl-3-oxobutan-2-yl)-2,2-dioxo-6-(triazol-2-yl)thieno[2,3-c][1,2,6]thiadiazin-4-one
CID 157548694
2-[2-cyclobutyl-7-[(2S)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-3-methyl-4-oxoimidazo[4,5-d]pyridazin-5-yl]-2-methylpropanamide;2-[1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5,6-dimethyl-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-fluoro-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid;1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-(1,3-oxazol-2-yl)-2,2-dioxothieno[2,3-c][1,2,6]thiadiazin-4-one
CID 157754481
1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid;1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxamide;1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methylcyclopentane-1-carboxamide;2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide
CID 158143219
2-[4-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-7-methyl-6-(1,3-oxazol-2-yl)-1,1-dioxoimidazo[4,5-e]thiadiazin-2-yl]-2-methylpropanamide;2-[4-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-7-methyl-6-(1,3-oxazol-2-yl)-1,1-dioxoimidazo[4,5-e]thiadiazin-2-yl]-2-methylpropanoic acid;2-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxoimidazo[4,5-d]pyridazin-5-yl]-2-methylpropanamide;2-[4-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-7-methyl-6-(1,3-oxazol-2-yl)-1,1,3-trioxothieno[2,3-e][1,2,4]thiadiazin-2-yl]acetic acid;2-[4-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-7-methyl-6-(1,3-oxazol-2-yl)-1,1,3-trioxothieno[2,3-e][1,2,4]thiadiazin-2-yl]-2-methylpropanamide
CID 159501272

Frequently Asked Questions

What is the IUPAC name of 3-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile;2-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-2,3-dimethyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)-1H-pyrrolo[3,2-c]pyridin-4-one;4-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(2-oxopropyl)-2-(triazol-2-yl)-[1,3]thiazolo[5,4-d]pyrimidine-5,7-dione?
The IUPAC name of 3-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile;2-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-2,3-dimethyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)-1H-pyrrolo[3,2-c]pyridin-4-one;4-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(2-oxopropyl)-2-(triazol-2-yl)-[1,3]thiazolo[5,4-d]pyrimidine-5,7-dione (CID 160670189) is 3-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile;2-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-2,3-dimethyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)-1H-pyrrolo[3,2-c]pyridin-4-one;4-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(2-oxopropyl)-2-(triazol-2-yl)-[1,3]thiazolo[5,4-d]pyrimidine-5,7-dione.
What is the SMILES notation for 3-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile;2-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-2,3-dimethyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)-1H-pyrrolo[3,2-c]pyridin-4-one;4-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(2-oxopropyl)-2-(triazol-2-yl)-[1,3]thiazolo[5,4-d]pyrimidine-5,7-dione?
The canonical SMILES for 3-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile;2-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-2,3-dimethyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)-1H-pyrrolo[3,2-c]pyridin-4-one;4-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(2-oxopropyl)-2-(triazol-2-yl)-[1,3]thiazolo[5,4-d]pyrimidine-5,7-dione is COc1ccccc1[C@H](Cc1cn(C(C)(C)C(=O)O)c(=O)c2cc(-c3ncco3)sc12)OC1CCCCC1.COc1ccccc1[C@H](Cc1cn(C(C)(C)C(C)=O)c(=O)c2c(C)c(-c3ncco3)[nH]c12)OC(C)C.COc1ccccc1[C@H](Cc1cn(C(C)(C)C(C)=O)c(=O)c2c(C)c(C)sc12)OC(C)C.COc1ccccc1[C@H](Cc1cn(CCC#N)c(=O)c2c(C)c(-c3ncco3)sc12)OC1CCCCC1.COc1ccccc1[C@H](Cn1c(=O)n(CC(C)=O)c(=O)c2nc(-n3nccn3)sc21)OC(C)C.
What is the InChIKey of 3-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile;2-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-2,3-dimethyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)-1H-pyrrolo[3,2-c]pyridin-4-one;4-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(2-oxopropyl)-2-(triazol-2-yl)-[1,3]thiazolo[5,4-d]pyrimidine-5,7-dione?
The InChIKey is RMVFRKWHYDCERT-WJAVNKGSSA-N. The full InChI is InChI=1S/C29H31N3O4S.C29H32N2O6S.C28H33N3O5.C26H33NO4S.C22H24N6O5S/c1-19-25-27(37-26(19)28-31-14-16-35-28)20(18-32(29(25)33)15-8-13-30)17-24(36-21-9-4-3-5-10-21)22-11-6-7-12-23(22)34-2;1-29(2,28(33)34)31-17-18(25-21(27(31)32)16-24(38-25)26-30-13-14-36-26)15-23(37-19-9-5-4-6-10-19)20-11-7-8-12-22(20)35-3;1-16(2)36-22(20-10-8-9-11-21(20)34-7)14-19-15-31(28(5,6)18(4)32)27(33)23-17(3)24(30-25(19)23)26-29-12-13-35-26;1-15(2)31-22(20-11-9-10-12-21(20)30-8)13-19-14-27(26(6,7)18(5)28)25(29)23-16(3)17(4)32-24(19)23;1-13(2)33-17(15-7-5-6-8-16(15)32-4)12-27-20-18(19(30)26(22(27)31)11-14(3)29)25-21(34-20)28-23-9-10-24-28/h6-7,11-12,14,16,18,21,24H,3-5,8-10,15,17H2,1-2H3;7-8,11-14,16-17,19,23H,4-6,9-10,15H2,1-3H3,(H,33,34);8-13,15-16,22,30H,14H2,1-7H3;9-12,14-15,22H,13H2,1-8H3;5-10,13,17H,11-12H2,1-4H3/t24-;23-;2*22-;17-/m00000/s1.
What are the key properties of 3-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile;2-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-2,3-dimethyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)-1H-pyrrolo[3,2-c]pyridin-4-one;4-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(2-oxopropyl)-2-(triazol-2-yl)-[1,3]thiazolo[5,4-d]pyrimidine-5,7-dione?
3-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile;2-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-2,3-dimethyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)-1H-pyrrolo[3,2-c]pyridin-4-one;4-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(2-oxopropyl)-2-(triazol-2-yl)-[1,3]thiazolo[5,4-d]pyrimidine-5,7-dione has a molecular weight of 2486.05 g/mol, XLogP of 25.78, 44 rotatable bonds, 2 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile;2-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-2,3-dimethyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)-1H-pyrrolo[3,2-c]pyridin-4-one;4-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(2-oxopropyl)-2-(triazol-2-yl)-[1,3]thiazolo[5,4-d]pyrimidine-5,7-dione is sourced from PubChem (CID 160670189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).