2-bromo-7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-5-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-[2-(1,3-oxazol-2-yl)ethyl]thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methylsulfonylethyl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)-[1,3]oxazolo[5,4-c]pyridin-4-one

C140H161BrN12O27S5 — CID 157234403

IUPAC2-bromo-7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-5-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-[2-(1,3-oxazol-2-yl)ethyl]thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methylsulfonylethyl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)-[1,3]oxazolo[5,4-c]pyridin-4-one
SMILESCOc1ccccc1[C@H](Cc1cn(C(C)(C)C(C)=O)c(=O)c2c(C)c(Br)sc12)OC(C)C.COc1ccccc1[C@H](Cc1cn(C(C)(C)C(C)=O)c(=O)c2oc(-c3ncco3)nc12)OC(C)C.COc1ccccc1[C@H](Cc1cn(C(C)(C)CN2CCCC2)c(=O)c2c(C)c(-c3ncco3)sc12)OC1CCOCC1.COc1ccccc1[C@H](Cc1cn(CCS(C)(=O)=O)c(=O)c2c(C)c(-c3ncco3)sc12)OC(C)C.COc1ccccc1[C@H](Cc1cn(CCc2ncco2)c(=O)c2c(C)c(-c3ncco3)sc12)OC1CCOCC1
InChIInChI=1S/C33H41N3O5S.C30H31N3O6S.C26H29N3O6.C26H30N2O6S2.C25H30BrNO4S/c1-22-28-30(42-29(22)31-34-13-18-40-31)23(20-36(32(28)37)33(2,3)21-35-14-7-8-15-35)19-27(41-24-11-16-39-17-12-24)25-9-5-6-10-26(25)38-4;1-19-26-28(40-27(19)29-32-11-16-38-29)20(18-33(30(26)34)12-7-25-31-10-15-37-25)17-24(39-21-8-13-36-14-9-21)22-5-3-4-6-23(22)35-2;1-15(2)34-20(18-9-7-8-10-19(18)32-6)13-17-14-29(26(4,5)16(3)30)25(31)22-21(17)28-24(35-22)23-27-11-12-33-23;1-16(2)34-21(19-8-6-7-9-20(19)32-4)14-18-15-28(11-13-36(5,30)31)26(29)22-17(3)23(35-24(18)22)25-27-10-12-33-25;1-14(2)31-20(18-10-8-9-11-19(18)30-7)12-17-13-27(25(5,6)16(4)28)24(29)21-15(3)23(26)32-22(17)21/h5-6,9-10,13,18,20,24,27H,7-8,11-12,14-17,19,21H2,1-4H3;3-6,10-11,15-16,18,21,24H,7-9,12-14,17H2,1-2H3;7-12,14-15,20H,13H2,1-6H3;6-10,12,15-16,21H,11,13-14H2,1-5H3;8-11,13-14,20H,12H2,1-7H3/t27-;24-;20-;21-;20-/m00000/s1
InChIKeyAULVAEZKEAXCJS-PQWYWMLSSA-N
MW2684.12 g/mol
LogP27.74
Rot. Bonds47

About 2-bromo-7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-5-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-[2-(1,3-oxazol-2-yl)ethyl]thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methylsulfonylethyl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)-[1,3]oxazolo[5,4-c]pyridin-4-one

2-bromo-7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-5-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-[2-(1,3-oxazol-2-yl)ethyl]thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methylsulfonylethyl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)-[1,3]oxazolo[5,4-c]pyridin-4-one (PubChem CID 157234403) has the molecular formula C140H161BrN12O27S5 and a molecular weight of 2684.12 g/mol. Its IUPAC name is 2-bromo-7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-5-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-[2-(1,3-oxazol-2-yl)ethyl]thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methylsulfonylethyl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)-[1,3]oxazolo[5,4-c]pyridin-4-one.

Molecular Properties

Compound Name2-bromo-7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-5-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-[2-(1,3-oxazol-2-yl)ethyl]thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methylsulfonylethyl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)-[1,3]oxazolo[5,4-c]pyridin-4-one
PubChem CID157234403
Molecular FormulaC140H161BrN12O27S5
Molecular Weight2684.12 g/mol
Exact Mass2680.94
IUPAC Name2-bromo-7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-5-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-[2-(1,3-oxazol-2-yl)ethyl]thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methylsulfonylethyl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)-[1,3]oxazolo[5,4-c]pyridin-4-one
SMILESCOc1ccccc1[C@H](Cc1cn(C(C)(C)C(C)=O)c(=O)c2c(C)c(Br)sc12)OC(C)C.COc1ccccc1[C@H](Cc1cn(C(C)(C)C(C)=O)c(=O)c2oc(-c3ncco3)nc12)OC(C)C.COc1ccccc1[C@H](Cc1cn(C(C)(C)CN2CCCC2)c(=O)c2c(C)c(-c3ncco3)sc12)OC1CCOCC1.COc1ccccc1[C@H](Cc1cn(CCS(C)(=O)=O)c(=O)c2c(C)c(-c3ncco3)sc12)OC(C)C.COc1ccccc1[C@H](Cc1cn(CCc2ncco2)c(=O)c2c(C)c(-c3ncco3)sc12)OC1CCOCC1
InChIInChI=1S/C33H41N3O5S.C30H31N3O6S.C26H29N3O6.C26H30N2O6S2.C25H30BrNO4S/c1-22-28-30(42-29(22)31-34-13-18-40-31)23(20-36(32(28)37)33(2,3)21-35-14-7-8-15-35)19-27(41-24-11-16-39-17-12-24)25-9-5-6-10-26(25)38-4;1-19-26-28(40-27(19)29-32-11-16-38-29)20(18-33(30(26)34)12-7-25-31-10-15-37-25)17-24(39-21-8-13-36-14-9-21)22-5-3-4-6-23(22)35-2;1-15(2)34-20(18-9-7-8-10-19(18)32-6)13-17-14-29(26(4,5)16(3)30)25(31)22-21(17)28-24(35-22)23-27-11-12-33-23;1-16(2)34-21(19-8-6-7-9-20(19)32-4)14-18-15-28(11-13-36(5,30)31)26(29)22-17(3)23(35-24(18)22)25-27-10-12-33-25;1-14(2)31-20(18-10-8-9-11-19(18)30-7)12-17-13-27(25(5,6)16(4)28)24(29)21-15(3)23(26)32-22(17)21/h5-6,9-10,13,18,20,24,27H,7-8,11-12,14-17,19,21H2,1-4H3;3-6,10-11,15-16,18,21,24H,7-9,12-14,17H2,1-2H3;7-12,14-15,20H,13H2,1-6H3;6-10,12,15-16,21H,11,13-14H2,1-5H3;8-11,13-14,20H,12H2,1-7H3/t27-;24-;20-;21-;20-/m00000/s1
InChIKeyAULVAEZKEAXCJS-PQWYWMLSSA-N
XLogP27.74
TPSA448.46 Ų
H-Bond Donors
H-Bond Acceptors43
Rotatable Bonds47
Heavy Atoms185
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002684.12
LogP ≤ 527.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1043

Analyze 2-bromo-7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-5-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-[2-(1,3-oxazol-2-yl)ethyl]thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methylsulfonylethyl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)-[1,3]oxazolo[5,4-c]pyridin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[7-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[2,3-b]pyridin-5-yl]-2-methylpropanoic acid;2-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid;2-[7-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-sulfanylidenethieno[3,2-c]pyridin-5-yl]-2-methylpropanoic acid;2-[7-[(2S)-2-(2-methoxyphenyl)-2-phenoxyethyl]-3-methyl-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-(1,3-oxazol-2-yl)-5-(2-oxopropyl)-[1,3]oxazolo[4,5-c]pyridin-4-one
CID 157545547
2-[6-bromo-1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid;2-[4-[(2S)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-7-methyl-6-(1,3-oxazol-2-yl)-1,1-dioxothieno[2,3-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-dioxothieno[2,3-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-oxothieno[2,3-d]pyridazin-5-yl]-2-methylpropanamide;2-[7-[(2S)-2-(2-methoxyphenyl)-2-(1-methylidene-1-oxothian-4-yl)oxyethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[2,3-d]pyridazin-5-yl]-2-methylpropanoic acid
CID 160745003

Frequently Asked Questions

What is the IUPAC name of 2-bromo-7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-5-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-[2-(1,3-oxazol-2-yl)ethyl]thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methylsulfonylethyl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)-[1,3]oxazolo[5,4-c]pyridin-4-one?
The IUPAC name of 2-bromo-7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-5-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-[2-(1,3-oxazol-2-yl)ethyl]thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methylsulfonylethyl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)-[1,3]oxazolo[5,4-c]pyridin-4-one (CID 157234403) is 2-bromo-7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-5-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-[2-(1,3-oxazol-2-yl)ethyl]thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methylsulfonylethyl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)-[1,3]oxazolo[5,4-c]pyridin-4-one.
What is the SMILES notation for 2-bromo-7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-5-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-[2-(1,3-oxazol-2-yl)ethyl]thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methylsulfonylethyl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)-[1,3]oxazolo[5,4-c]pyridin-4-one?
The canonical SMILES for 2-bromo-7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-5-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-[2-(1,3-oxazol-2-yl)ethyl]thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methylsulfonylethyl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)-[1,3]oxazolo[5,4-c]pyridin-4-one is COc1ccccc1[C@H](Cc1cn(C(C)(C)C(C)=O)c(=O)c2c(C)c(Br)sc12)OC(C)C.COc1ccccc1[C@H](Cc1cn(C(C)(C)C(C)=O)c(=O)c2oc(-c3ncco3)nc12)OC(C)C.COc1ccccc1[C@H](Cc1cn(C(C)(C)CN2CCCC2)c(=O)c2c(C)c(-c3ncco3)sc12)OC1CCOCC1.COc1ccccc1[C@H](Cc1cn(CCS(C)(=O)=O)c(=O)c2c(C)c(-c3ncco3)sc12)OC(C)C.COc1ccccc1[C@H](Cc1cn(CCc2ncco2)c(=O)c2c(C)c(-c3ncco3)sc12)OC1CCOCC1.
What is the InChIKey of 2-bromo-7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-5-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-[2-(1,3-oxazol-2-yl)ethyl]thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methylsulfonylethyl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)-[1,3]oxazolo[5,4-c]pyridin-4-one?
The InChIKey is AULVAEZKEAXCJS-PQWYWMLSSA-N. The full InChI is InChI=1S/C33H41N3O5S.C30H31N3O6S.C26H29N3O6.C26H30N2O6S2.C25H30BrNO4S/c1-22-28-30(42-29(22)31-34-13-18-40-31)23(20-36(32(28)37)33(2,3)21-35-14-7-8-15-35)19-27(41-24-11-16-39-17-12-24)25-9-5-6-10-26(25)38-4;1-19-26-28(40-27(19)29-32-11-16-38-29)20(18-33(30(26)34)12-7-25-31-10-15-37-25)17-24(39-21-8-13-36-14-9-21)22-5-3-4-6-23(22)35-2;1-15(2)34-20(18-9-7-8-10-19(18)32-6)13-17-14-29(26(4,5)16(3)30)25(31)22-21(17)28-24(35-22)23-27-11-12-33-23;1-16(2)34-21(19-8-6-7-9-20(19)32-4)14-18-15-28(11-13-36(5,30)31)26(29)22-17(3)23(35-24(18)22)25-27-10-12-33-25;1-14(2)31-20(18-10-8-9-11-19(18)30-7)12-17-13-27(25(5,6)16(4)28)24(29)21-15(3)23(26)32-22(17)21/h5-6,9-10,13,18,20,24,27H,7-8,11-12,14-17,19,21H2,1-4H3;3-6,10-11,15-16,18,21,24H,7-9,12-14,17H2,1-2H3;7-12,14-15,20H,13H2,1-6H3;6-10,12,15-16,21H,11,13-14H2,1-5H3;8-11,13-14,20H,12H2,1-7H3/t27-;24-;20-;21-;20-/m00000/s1.
What are the key properties of 2-bromo-7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-5-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-[2-(1,3-oxazol-2-yl)ethyl]thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methylsulfonylethyl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)-[1,3]oxazolo[5,4-c]pyridin-4-one?
2-bromo-7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-5-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-[2-(1,3-oxazol-2-yl)ethyl]thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methylsulfonylethyl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)-[1,3]oxazolo[5,4-c]pyridin-4-one has a molecular weight of 2684.12 g/mol, XLogP of 27.74, 47 rotatable bonds, 0 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-5-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-[2-(1,3-oxazol-2-yl)ethyl]thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methylsulfonylethyl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)-[1,3]oxazolo[5,4-c]pyridin-4-one is sourced from PubChem (CID 157234403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).