ethyl 1-[4-[4-[5-chloro-3-[1-(2-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate

C31H27ClFNO4S — CID 118480354

About ethyl 1-[4-[4-[5-chloro-3-[1-(2-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate

ethyl 1-[4-[4-[5-chloro-3-[1-(2-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 118480354) has the molecular formula C31H27ClFNO4S and a molecular weight of 564.08 g/mol. Its IUPAC name is ethyl 1-[4-[4-[5-chloro-3-[1-(2-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[4-[5-chloro-3-[1-(2-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 118480354
• Molecular Formula: C31H27ClFNO4S
• Molecular Weight: 564.08 g/mol
• Exact Mass: 563.13
• IUPAC Name: ethyl 1-[4-[4-[5-chloro-3-[1-(2-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)C1(c2ccc(-c3ccc(-c4sc(Cl)cc4NC(=O)OC(C)c4ccccc4F)cc3)cc2)CC1
• InChI: InChI=1S/C31H27ClFNO4S/c1-3-37-29(35)31(16-17-31)23-14-12-21(13-15-23)20-8-10-22(11-9-20)28-26(18-27(32)39-28)34-30(36)38-19(2)24-6-4-5-7-25(24)33/h4-15,18-19H,3,16-17H2,1-2H3,(H,34,36)
• InChIKey: SZPLKTHPKBZYSA-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.08
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-[5-chloro-3-[1-(2-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The IUPAC name of ethyl 1-[4-[4-[5-chloro-3-[1-(2-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 118480354) is ethyl 1-[4-[4-[5-chloro-3-[1-(2-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

What is the SMILES notation for ethyl 1-[4-[4-[5-chloro-3-[1-(2-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The canonical SMILES for ethyl 1-[4-[4-[5-chloro-3-[1-(2-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4sc(Cl)cc4NC(=O)OC(C)c4ccccc4F)cc3)cc2)CC1.

What is the InChIKey of ethyl 1-[4-[4-[5-chloro-3-[1-(2-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The InChIKey is SZPLKTHPKBZYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClFNO4S/c1-3-37-29(35)31(16-17-31)23-14-12-21(13-15-23)20-8-10-22(11-9-20)28-26(18-27(32)39-28)34-30(36)38-19(2)24-6-4-5-7-25(24)33/h4-15,18-19H,3,16-17H2,1-2H3,(H,34,36).

What are the key properties of ethyl 1-[4-[4-[5-chloro-3-[1-(2-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

ethyl 1-[4-[4-[5-chloro-3-[1-(2-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 564.08 g/mol, XLogP of 8.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[4-[5-chloro-3-[1-(2-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 118480354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).