1-[4-[2-[5-chloro-3-[1-(2,4-difluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C29H22ClF2NO4S — CID 175012169

About 1-[4-[2-[5-chloro-3-[1-(2,4-difluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[2-[5-chloro-3-[1-(2,4-difluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 175012169) has the molecular formula C29H22ClF2NO4S and a molecular weight of 554.01 g/mol. Its IUPAC name is 1-[4-[2-[5-chloro-3-[1-(2,4-difluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[2-[5-chloro-3-[1-(2,4-difluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 175012169
• Molecular Formula: C29H22ClF2NO4S
• Molecular Weight: 554.01 g/mol
• Exact Mass: 553.09
• IUPAC Name: 1-[4-[2-[5-chloro-3-[1-(2,4-difluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: CC(OC(=O)Nc1cc(Cl)sc1-c1ccccc1-c1ccc(C2(C(=O)O)CC2)cc1)c1ccc(F)cc1F
• InChI: InChI=1S/C29H22ClF2NO4S/c1-16(20-11-10-19(31)14-23(20)32)37-28(36)33-24-15-25(30)38-26(24)22-5-3-2-4-21(22)17-6-8-18(9-7-17)29(12-13-29)27(34)35/h2-11,14-16H,12-13H2,1H3,(H,33,36)(H,34,35)
• InChIKey: JEFOMJQSCCIUDJ-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.01
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[5-chloro-3-[1-(2,4-difluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-[2-[5-chloro-3-[1-(2,4-difluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 175012169) is 1-[4-[2-[5-chloro-3-[1-(2,4-difluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[2-[5-chloro-3-[1-(2,4-difluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[2-[5-chloro-3-[1-(2,4-difluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is CC(OC(=O)Nc1cc(Cl)sc1-c1ccccc1-c1ccc(C2(C(=O)O)CC2)cc1)c1ccc(F)cc1F.

What is the InChIKey of 1-[4-[2-[5-chloro-3-[1-(2,4-difluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is JEFOMJQSCCIUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClF2NO4S/c1-16(20-11-10-19(31)14-23(20)32)37-28(36)33-24-15-25(30)38-26(24)22-5-3-2-4-21(22)17-6-8-18(9-7-17)29(12-13-29)27(34)35/h2-11,14-16H,12-13H2,1H3,(H,33,36)(H,34,35).

What are the key properties of 1-[4-[2-[5-chloro-3-[1-(2,4-difluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

1-[4-[2-[5-chloro-3-[1-(2,4-difluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 554.01 g/mol, XLogP of 8.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[5-chloro-3-[1-(2,4-difluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 175012169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).