1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-5-methylthieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C33H27ClN2O4S — CID 89451922

About 1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-5-methylthieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-5-methylthieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 89451922) has the molecular formula C33H27ClN2O4S and a molecular weight of 583.11 g/mol. Its IUPAC name is 1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-5-methylthieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-5-methylthieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 89451922
• Molecular Formula: C33H27ClN2O4S
• Molecular Weight: 583.11 g/mol
• Exact Mass: 582.14
• IUPAC Name: 1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-5-methylthieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1cnc2sc(-c3ccc(-c4ccc(C5(C(=O)O)CC5)cc4)cc3)c(NC(=O)O[C@H](C)c3ccccc3Cl)c2c1
• InChI: InChI=1S/C33H27ClN2O4S/c1-19-17-26-28(36-32(39)40-20(2)25-5-3-4-6-27(25)34)29(41-30(26)35-18-19)23-9-7-21(8-10-23)22-11-13-24(14-12-22)33(15-16-33)31(37)38/h3-14,17-18,20H,15-16H2,1-2H3,(H,36,39)(H,37,38)/t20-/m1/s1
• InChIKey: CXJBWMMGBUFCFA-HXUWFJFHSA-N
• XLogP: 9.02
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.11
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-5-methylthieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-5-methylthieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 89451922) is 1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-5-methylthieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-5-methylthieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-5-methylthieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1cnc2sc(-c3ccc(-c4ccc(C5(C(=O)O)CC5)cc4)cc3)c(NC(=O)O[C@H](C)c3ccccc3Cl)c2c1.

What is the InChIKey of 1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-5-methylthieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is CXJBWMMGBUFCFA-HXUWFJFHSA-N. The full InChI is InChI=1S/C33H27ClN2O4S/c1-19-17-26-28(36-32(39)40-20(2)25-5-3-4-6-27(25)34)29(41-30(26)35-18-19)23-9-7-21(8-10-23)22-11-13-24(14-12-22)33(15-16-33)31(37)38/h3-14,17-18,20H,15-16H2,1-2H3,(H,36,39)(H,37,38)/t20-/m1/s1.

What are the key properties of 1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-5-methylthieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-5-methylthieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 583.11 g/mol, XLogP of 9.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-5-methylthieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 89451922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).