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

C30H34N2O6S — CID 134565563

About 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-[(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 (PubChem CID 134565563) has the molecular formula C30H34N2O6S and a molecular weight of 550.68 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 134565563
• Molecular Formula: C30H34N2O6S
• Molecular Weight: 550.68 g/mol
• Exact Mass: 550.21
• IUPAC Name: 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
• SMILES: COc1ccccc1[C@H](Cn1cc(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCCCC1
• InChI: InChI=1S/C30H34N2O6S/c1-18-24-25(33)21(30(2,3)29(34)35)16-32(28(24)39-26(18)27-31-14-15-37-27)17-23(38-19-10-6-5-7-11-19)20-12-8-9-13-22(20)36-4/h8-9,12-16,19,23H,5-7,10-11,17H2,1-4H3,(H,34,35)/t23-/m0/s1
• InChIKey: LDIMENUIUNFVEC-QHCPKHFHSA-N
• XLogP: 6.49
• TPSA: 103.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.68
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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 (CID 134565563) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccccc1[C@H](Cn1cc(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCCCC1.

What is the InChIKey of 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?

The InChIKey is LDIMENUIUNFVEC-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H34N2O6S/c1-18-24-25(33)21(30(2,3)29(34)35)16-32(28(24)39-26(18)27-31-14-15-37-27)17-23(38-19-10-6-5-7-11-19)20-12-8-9-13-22(20)36-4/h8-9,12-16,19,23H,5-7,10-11,17H2,1-4H3,(H,34,35)/t23-/m0/s1.

What are the key properties of 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-[(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 has a molecular weight of 550.68 g/mol, XLogP of 6.49, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 134565563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).