3-[1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-[(2R)-1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-[(2S)-1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-6-(triazol-2-yl)-1H-thieno[2,3-d]pyrimidine-2,4-dione;3-[2-(5-fluoro-2-methoxyphenyl)-1-hydroxypropan-2-yl]oxypropanenitrile;2-(5-fluoro-2-methoxyphenyl)-2-methyloxirane;3-hydroxypropanenitrile;methane;trichloroiron

C134H162Cl3F5FeN25O24S4 — CID 157159737

IUPAC3-[1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-[(2R)-1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-[(2S)-1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-6-(triazol-2-yl)-1H-thieno[2,3-d]pyrimidine-2,4-dione;3-[2-(5-fluoro-2-methoxyphenyl)-1-hydroxypropan-2-yl]oxypropanenitrile;2-(5-fluoro-2-methoxyphenyl)-2-methyloxirane;3-hydroxypropanenitrile;methane;trichloroiron
SMILESC.COc1ccc(F)cc1C(C)(CO)OCCC#N.COc1ccc(F)cc1C(C)(Cn1c(=O)n(C(C)(C)C(=O)CC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21)OCCC#N.COc1ccc(F)cc1C1(C)CO1.COc1ccc(F)cc1[C@@](C)(Cn1c(=O)n(C(C)(C)C(=O)CC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21)OCCC#N.COc1ccc(F)cc1[C@](C)(Cn1c(=O)n(C(C)(C)C(=O)CC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21)OCCC#N.Cc1c(-n2nccn2)sc2[nH]c(=O)n(C(C)(C)C(=O)CC(C)C)c(=O)c12.Cl[Fe](Cl)Cl.N#CCCO
InChIInChI=1S/3C30H35FN6O5S.C17H21N5O3S.C13H16FNO3.C10H11FO2.C3H5NO.CH4.3ClH.Fe/c3*1-18(2)15-23(38)29(4,5)36-25(39)24-19(3)26(37-33-12-13-34-37)43-27(24)35(28(36)40)17-30(6,42-14-8-11-32)21-16-20(31)9-10-22(21)41-7;1-9(2)8-11(23)17(4,5)21-14(24)12-10(3)15(22-18-6-7-19-22)26-13(12)20-16(21)25;1-13(9-16,18-7-3-6-15)11-8-10(14)4-5-12(11)17-2;1-10(6-13-10)8-5-7(11)3-4-9(8)12-2;4-2-1-3-5;;;;;/h3*9-10,12-13,16,18H,8,14-15,17H2,1-7H3;6-7,9H,8H2,1-5H3,(H,20,25);4-5,8,16H,3,7,9H2,1-2H3;3-5H,6H2,1-2H3;5H,1,3H2;1H4;3*1H;/q;;;;;;;;;;;+3/p-3/t2*30-;;;;;;;;;;/m10........../s1
InChIKeyAMFNVQPOLGNLRR-BCMWRCOQSA-K
MW2892.38 g/mol
LogP22.01
Rot. Bonds50

About 3-[1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-[(2R)-1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-[(2S)-1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-6-(triazol-2-yl)-1H-thieno[2,3-d]pyrimidine-2,4-dione;3-[2-(5-fluoro-2-methoxyphenyl)-1-hydroxypropan-2-yl]oxypropanenitrile;2-(5-fluoro-2-methoxyphenyl)-2-methyloxirane;3-hydroxypropanenitrile;methane;trichloroiron

3-[1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-[(2R)-1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-[(2S)-1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-6-(triazol-2-yl)-1H-thieno[2,3-d]pyrimidine-2,4-dione;3-[2-(5-fluoro-2-methoxyphenyl)-1-hydroxypropan-2-yl]oxypropanenitrile;2-(5-fluoro-2-methoxyphenyl)-2-methyloxirane;3-hydroxypropanenitrile;methane;trichloroiron (PubChem CID 157159737) has the molecular formula C134H162Cl3F5FeN25O24S4 and a molecular weight of 2892.38 g/mol. Its IUPAC name is 3-[1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-[(2R)-1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-[(2S)-1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-6-(triazol-2-yl)-1H-thieno[2,3-d]pyrimidine-2,4-dione;3-[2-(5-fluoro-2-methoxyphenyl)-1-hydroxypropan-2-yl]oxypropanenitrile;2-(5-fluoro-2-methoxyphenyl)-2-methyloxirane;3-hydroxypropanenitrile;methane;trichloroiron.

Molecular Properties

Compound Name3-[1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-[(2R)-1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-[(2S)-1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-6-(triazol-2-yl)-1H-thieno[2,3-d]pyrimidine-2,4-dione;3-[2-(5-fluoro-2-methoxyphenyl)-1-hydroxypropan-2-yl]oxypropanenitrile;2-(5-fluoro-2-methoxyphenyl)-2-methyloxirane;3-hydroxypropanenitrile;methane;trichloroiron
PubChem CID157159737
Molecular FormulaC134H162Cl3F5FeN25O24S4
Molecular Weight2892.38 g/mol
Exact Mass2888.94
IUPAC Name3-[1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-[(2R)-1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-[(2S)-1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-6-(triazol-2-yl)-1H-thieno[2,3-d]pyrimidine-2,4-dione;3-[2-(5-fluoro-2-methoxyphenyl)-1-hydroxypropan-2-yl]oxypropanenitrile;2-(5-fluoro-2-methoxyphenyl)-2-methyloxirane;3-hydroxypropanenitrile;methane;trichloroiron
SMILESC.COc1ccc(F)cc1C(C)(CO)OCCC#N.COc1ccc(F)cc1C(C)(Cn1c(=O)n(C(C)(C)C(=O)CC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21)OCCC#N.COc1ccc(F)cc1C1(C)CO1.COc1ccc(F)cc1[C@@](C)(Cn1c(=O)n(C(C)(C)C(=O)CC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21)OCCC#N.COc1ccc(F)cc1[C@](C)(Cn1c(=O)n(C(C)(C)C(=O)CC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21)OCCC#N.Cc1c(-n2nccn2)sc2[nH]c(=O)n(C(C)(C)C(=O)CC(C)C)c(=O)c12.Cl[Fe](Cl)Cl.N#CCCO
InChIInChI=1S/3C30H35FN6O5S.C17H21N5O3S.C13H16FNO3.C10H11FO2.C3H5NO.CH4.3ClH.Fe/c3*1-18(2)15-23(38)29(4,5)36-25(39)24-19(3)26(37-33-12-13-34-37)43-27(24)35(28(36)40)17-30(6,42-14-8-11-32)21-16-20(31)9-10-22(21)41-7;1-9(2)8-11(23)17(4,5)21-14(24)12-10(3)15(22-18-6-7-19-22)26-13(12)20-16(21)25;1-13(9-16,18-7-3-6-15)11-8-10(14)4-5-12(11)17-2;1-10(6-13-10)8-5-7(11)3-4-9(8)12-2;4-2-1-3-5;;;;;/h3*9-10,12-13,16,18H,8,14-15,17H2,1-7H3;6-7,9H,8H2,1-5H3,(H,20,25);4-5,8,16H,3,7,9H2,1-2H3;3-5H,6H2,1-2H3;5H,1,3H2;1H4;3*1H;/q;;;;;;;;;;;+3/p-3/t2*30-;;;;;;;;;;/m10........../s1
InChIKeyAMFNVQPOLGNLRR-BCMWRCOQSA-K
XLogP22.01
TPSA632.99 Ų
H-Bond Donors3
H-Bond Acceptors52
Rotatable Bonds50
Heavy Atoms196
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002892.38
LogP ≤ 522.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1052

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-[1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-[(2R)-1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-[(2S)-1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-6-(triazol-2-yl)-1H-thieno[2,3-d]pyrimidine-2,4-dione;3-[2-(5-fluoro-2-methoxyphenyl)-1-hydroxypropan-2-yl]oxypropanenitrile;2-(5-fluoro-2-methoxyphenyl)-2-methyloxirane;3-hydroxypropanenitrile;methane;trichloroiron with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-[(2R)-1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-[(2S)-1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-6-(triazol-2-yl)-1H-thieno[2,3-d]pyrimidine-2,4-dione;3-[2-(5-fluoro-2-methoxyphenyl)-1-hydroxypropan-2-yl]oxypropanenitrile;2-(5-fluoro-2-methoxyphenyl)-2-methyloxirane;3-hydroxypropanenitrile;methane;trichloroiron?
The IUPAC name of 3-[1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-[(2R)-1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-[(2S)-1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-6-(triazol-2-yl)-1H-thieno[2,3-d]pyrimidine-2,4-dione;3-[2-(5-fluoro-2-methoxyphenyl)-1-hydroxypropan-2-yl]oxypropanenitrile;2-(5-fluoro-2-methoxyphenyl)-2-methyloxirane;3-hydroxypropanenitrile;methane;trichloroiron (CID 157159737) is 3-[1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-[(2R)-1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-[(2S)-1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-6-(triazol-2-yl)-1H-thieno[2,3-d]pyrimidine-2,4-dione;3-[2-(5-fluoro-2-methoxyphenyl)-1-hydroxypropan-2-yl]oxypropanenitrile;2-(5-fluoro-2-methoxyphenyl)-2-methyloxirane;3-hydroxypropanenitrile;methane;trichloroiron.
What is the SMILES notation for 3-[1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-[(2R)-1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-[(2S)-1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-6-(triazol-2-yl)-1H-thieno[2,3-d]pyrimidine-2,4-dione;3-[2-(5-fluoro-2-methoxyphenyl)-1-hydroxypropan-2-yl]oxypropanenitrile;2-(5-fluoro-2-methoxyphenyl)-2-methyloxirane;3-hydroxypropanenitrile;methane;trichloroiron?
The canonical SMILES for 3-[1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-[(2R)-1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-[(2S)-1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-6-(triazol-2-yl)-1H-thieno[2,3-d]pyrimidine-2,4-dione;3-[2-(5-fluoro-2-methoxyphenyl)-1-hydroxypropan-2-yl]oxypropanenitrile;2-(5-fluoro-2-methoxyphenyl)-2-methyloxirane;3-hydroxypropanenitrile;methane;trichloroiron is C.COc1ccc(F)cc1C(C)(CO)OCCC#N.COc1ccc(F)cc1C(C)(Cn1c(=O)n(C(C)(C)C(=O)CC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21)OCCC#N.COc1ccc(F)cc1C1(C)CO1.COc1ccc(F)cc1[C@@](C)(Cn1c(=O)n(C(C)(C)C(=O)CC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21)OCCC#N.COc1ccc(F)cc1[C@](C)(Cn1c(=O)n(C(C)(C)C(=O)CC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21)OCCC#N.Cc1c(-n2nccn2)sc2[nH]c(=O)n(C(C)(C)C(=O)CC(C)C)c(=O)c12.Cl[Fe](Cl)Cl.N#CCCO.
What is the InChIKey of 3-[1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-[(2R)-1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-[(2S)-1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-6-(triazol-2-yl)-1H-thieno[2,3-d]pyrimidine-2,4-dione;3-[2-(5-fluoro-2-methoxyphenyl)-1-hydroxypropan-2-yl]oxypropanenitrile;2-(5-fluoro-2-methoxyphenyl)-2-methyloxirane;3-hydroxypropanenitrile;methane;trichloroiron?
The InChIKey is AMFNVQPOLGNLRR-BCMWRCOQSA-K. The full InChI is InChI=1S/3C30H35FN6O5S.C17H21N5O3S.C13H16FNO3.C10H11FO2.C3H5NO.CH4.3ClH.Fe/c3*1-18(2)15-23(38)29(4,5)36-25(39)24-19(3)26(37-33-12-13-34-37)43-27(24)35(28(36)40)17-30(6,42-14-8-11-32)21-16-20(31)9-10-22(21)41-7;1-9(2)8-11(23)17(4,5)21-14(24)12-10(3)15(22-18-6-7-19-22)26-13(12)20-16(21)25;1-13(9-16,18-7-3-6-15)11-8-10(14)4-5-12(11)17-2;1-10(6-13-10)8-5-7(11)3-4-9(8)12-2;4-2-1-3-5;;;;;/h3*9-10,12-13,16,18H,8,14-15,17H2,1-7H3;6-7,9H,8H2,1-5H3,(H,20,25);4-5,8,16H,3,7,9H2,1-2H3;3-5H,6H2,1-2H3;5H,1,3H2;1H4;3*1H;/q;;;;;;;;;;;+3/p-3/t2*30-;;;;;;;;;;/m10........../s1.
What are the key properties of 3-[1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-[(2R)-1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-[(2S)-1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-6-(triazol-2-yl)-1H-thieno[2,3-d]pyrimidine-2,4-dione;3-[2-(5-fluoro-2-methoxyphenyl)-1-hydroxypropan-2-yl]oxypropanenitrile;2-(5-fluoro-2-methoxyphenyl)-2-methyloxirane;3-hydroxypropanenitrile;methane;trichloroiron?
3-[1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-[(2R)-1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-[(2S)-1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-6-(triazol-2-yl)-1H-thieno[2,3-d]pyrimidine-2,4-dione;3-[2-(5-fluoro-2-methoxyphenyl)-1-hydroxypropan-2-yl]oxypropanenitrile;2-(5-fluoro-2-methoxyphenyl)-2-methyloxirane;3-hydroxypropanenitrile;methane;trichloroiron has a molecular weight of 2892.38 g/mol, XLogP of 22.01, 50 rotatable bonds, 3 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-[(2R)-1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-[(2S)-1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile;3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-6-(triazol-2-yl)-1H-thieno[2,3-d]pyrimidine-2,4-dione;3-[2-(5-fluoro-2-methoxyphenyl)-1-hydroxypropan-2-yl]oxypropanenitrile;2-(5-fluoro-2-methoxyphenyl)-2-methyloxirane;3-hydroxypropanenitrile;methane;trichloroiron is sourced from PubChem (CID 157159737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).