ethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]-3-methoxyphenyl]cyclopropane-1-carboxylate

C32H29Cl2NO5S — CID 135323480

About ethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]-3-methoxyphenyl]cyclopropane-1-carboxylate

ethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]-3-methoxyphenyl]cyclopropane-1-carboxylate (PubChem CID 135323480) has the molecular formula C32H29Cl2NO5S and a molecular weight of 610.56 g/mol. Its IUPAC name is ethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]-3-methoxyphenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]-3-methoxyphenyl]cyclopropane-1-carboxylate
• PubChem CID: 135323480
• Molecular Formula: C32H29Cl2NO5S
• Molecular Weight: 610.56 g/mol
• Exact Mass: 609.11
• IUPAC Name: ethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]-3-methoxyphenyl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)C1(c2ccc(-c3ccc(-c4sc(Cl)cc4NC(=O)O[C@H](C)c4ccccc4Cl)cc3)c(OC)c2)CC1
• InChI: InChI=1S/C32H29Cl2NO5S/c1-4-39-30(36)32(15-16-32)22-13-14-24(27(17-22)38-3)20-9-11-21(12-10-20)29-26(18-28(34)41-29)35-31(37)40-19(2)23-7-5-6-8-25(23)33/h5-14,17-19H,4,15-16H2,1-3H3,(H,35,37)/t19-/m1/s1
• InChIKey: NMAYSSTYMINCAM-LJQANCHMSA-N
• XLogP: 9.30
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.56
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]-3-methoxyphenyl]cyclopropane-1-carboxylate?

The IUPAC name of ethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]-3-methoxyphenyl]cyclopropane-1-carboxylate (CID 135323480) is ethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]-3-methoxyphenyl]cyclopropane-1-carboxylate.

What is the SMILES notation for ethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]-3-methoxyphenyl]cyclopropane-1-carboxylate?

The canonical SMILES for ethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]-3-methoxyphenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4sc(Cl)cc4NC(=O)O[C@H](C)c4ccccc4Cl)cc3)c(OC)c2)CC1.

What is the InChIKey of ethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]-3-methoxyphenyl]cyclopropane-1-carboxylate?

The InChIKey is NMAYSSTYMINCAM-LJQANCHMSA-N. The full InChI is InChI=1S/C32H29Cl2NO5S/c1-4-39-30(36)32(15-16-32)22-13-14-24(27(17-22)38-3)20-9-11-21(12-10-20)29-26(18-28(34)41-29)35-31(37)40-19(2)23-7-5-6-8-25(23)33/h5-14,17-19H,4,15-16H2,1-3H3,(H,35,37)/t19-/m1/s1.

What are the key properties of ethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]-3-methoxyphenyl]cyclopropane-1-carboxylate?

ethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]-3-methoxyphenyl]cyclopropane-1-carboxylate has a molecular weight of 610.56 g/mol, XLogP of 9.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]-3-methoxyphenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 135323480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).