2-[[3-(3-chloro-4-hydroxy-2-methylphenyl)-2-(4-fluorophenyl)thieno[2,3-b]pyridin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid

C41H32ClFN4O5S — CID 135322372

About 2-[[3-(3-chloro-4-hydroxy-2-methylphenyl)-2-(4-fluorophenyl)thieno[2,3-b]pyridin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid

2-[[3-(3-chloro-4-hydroxy-2-methylphenyl)-2-(4-fluorophenyl)thieno[2,3-b]pyridin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 135322372) has the molecular formula C41H32ClFN4O5S and a molecular weight of 747.25 g/mol. Its IUPAC name is 2-[[3-(3-chloro-4-hydroxy-2-methylphenyl)-2-(4-fluorophenyl)thieno[2,3-b]pyridin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[3-(3-chloro-4-hydroxy-2-methylphenyl)-2-(4-fluorophenyl)thieno[2,3-b]pyridin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
• PubChem CID: 135322372
• Molecular Formula: C41H32ClFN4O5S
• Molecular Weight: 747.25 g/mol
• Exact Mass: 746.18
• IUPAC Name: 2-[[3-(3-chloro-4-hydroxy-2-methylphenyl)-2-(4-fluorophenyl)thieno[2,3-b]pyridin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
• SMILES: COc1ccccc1-c1nccc(COc2ccccc2CC(Nc2ccnc3sc(-c4ccc(F)cc4)c(-c4ccc(O)c(Cl)c4C)c23)C(=O)O)n1
• InChI: InChI=1S/C41H32ClFN4O5S/c1-23-28(15-16-32(48)37(23)42)35-36-30(18-20-45-40(36)53-38(35)24-11-13-26(43)14-12-24)47-31(41(49)50)21-25-7-3-5-9-33(25)52-22-27-17-19-44-39(46-27)29-8-4-6-10-34(29)51-2/h3-20,31,48H,21-22H2,1-2H3,(H,45,47)(H,49,50)
• InChIKey: YQNKEXJCTXGQJD-UHFFFAOYSA-N
• XLogP: 9.59
• TPSA: 126.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.25
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-chloro-4-hydroxy-2-methylphenyl)-2-(4-fluorophenyl)thieno[2,3-b]pyridin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

The IUPAC name of 2-[[3-(3-chloro-4-hydroxy-2-methylphenyl)-2-(4-fluorophenyl)thieno[2,3-b]pyridin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (CID 135322372) is 2-[[3-(3-chloro-4-hydroxy-2-methylphenyl)-2-(4-fluorophenyl)thieno[2,3-b]pyridin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-[[3-(3-chloro-4-hydroxy-2-methylphenyl)-2-(4-fluorophenyl)thieno[2,3-b]pyridin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

The canonical SMILES for 2-[[3-(3-chloro-4-hydroxy-2-methylphenyl)-2-(4-fluorophenyl)thieno[2,3-b]pyridin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is COc1ccccc1-c1nccc(COc2ccccc2CC(Nc2ccnc3sc(-c4ccc(F)cc4)c(-c4ccc(O)c(Cl)c4C)c23)C(=O)O)n1.

What is the InChIKey of 2-[[3-(3-chloro-4-hydroxy-2-methylphenyl)-2-(4-fluorophenyl)thieno[2,3-b]pyridin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

The InChIKey is YQNKEXJCTXGQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32ClFN4O5S/c1-23-28(15-16-32(48)37(23)42)35-36-30(18-20-45-40(36)53-38(35)24-11-13-26(43)14-12-24)47-31(41(49)50)21-25-7-3-5-9-33(25)52-22-27-17-19-44-39(46-27)29-8-4-6-10-34(29)51-2/h3-20,31,48H,21-22H2,1-2H3,(H,45,47)(H,49,50).

What are the key properties of 2-[[3-(3-chloro-4-hydroxy-2-methylphenyl)-2-(4-fluorophenyl)thieno[2,3-b]pyridin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

2-[[3-(3-chloro-4-hydroxy-2-methylphenyl)-2-(4-fluorophenyl)thieno[2,3-b]pyridin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 747.25 g/mol, XLogP of 9.59, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(3-chloro-4-hydroxy-2-methylphenyl)-2-(4-fluorophenyl)thieno[2,3-b]pyridin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 135322372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).