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

C33H24ClF3N2O4S — CID 89452175

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

1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-5-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 89452175) has the molecular formula C33H24ClF3N2O4S and a molecular weight of 637.08 g/mol. Its IUPAC name is 1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-5-(trifluoromethyl)thieno[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-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 89452175
• Molecular Formula: C33H24ClF3N2O4S
• Molecular Weight: 637.08 g/mol
• Exact Mass: 636.11
• IUPAC Name: 1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-5-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: C[C@@H](OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)sc2ncc(C(F)(F)F)cc12)c1ccccc1Cl
• InChI: InChI=1S/C33H24ClF3N2O4S/c1-18(24-4-2-3-5-26(24)34)43-31(42)39-27-25-16-23(33(35,36)37)17-38-29(25)44-28(27)21-8-6-19(7-9-21)20-10-12-22(13-11-20)32(14-15-32)30(40)41/h2-13,16-18H,14-15H2,1H3,(H,39,42)(H,40,41)/t18-/m1/s1
• InChIKey: HRLKWMCENAOAFS-GOSISDBHSA-N
• XLogP: 9.73
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.08
LogP ≤ 5	9.73
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-(trifluoromethyl)thieno[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-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 89452175) is 1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-5-(trifluoromethyl)thieno[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-(trifluoromethyl)thieno[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-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is C[C@@H](OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)sc2ncc(C(F)(F)F)cc12)c1ccccc1Cl.

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

The InChIKey is HRLKWMCENAOAFS-GOSISDBHSA-N. The full InChI is InChI=1S/C33H24ClF3N2O4S/c1-18(24-4-2-3-5-26(24)34)43-31(42)39-27-25-16-23(33(35,36)37)17-38-29(25)44-28(27)21-8-6-19(7-9-21)20-10-12-22(13-11-20)32(14-15-32)30(40)41/h2-13,16-18H,14-15H2,1H3,(H,39,42)(H,40,41)/t18-/m1/s1.

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

1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-5-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 637.08 g/mol, XLogP of 9.73, 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-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 89452175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).