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

C31H26ClFN2O6S — CID 118480555

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

ethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(4-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-nitrophenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 118480555) has the molecular formula C31H26ClFN2O6S and a molecular weight of 609.08 g/mol. Its IUPAC name is ethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(4-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-nitrophenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(4-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-nitrophenyl]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 118480555
• Molecular Formula: C31H26ClFN2O6S
• Molecular Weight: 609.08 g/mol
• Exact Mass: 608.12
• IUPAC Name: ethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(4-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-nitrophenyl]phenyl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)C1(c2ccc(-c3ccc(-c4sc(Cl)cc4NC(=O)O[C@H](C)c4ccc(F)cc4)cc3[N+](=O)[O-])cc2)CC1
• InChI: InChI=1S/C31H26ClFN2O6S/c1-3-40-29(36)31(14-15-31)22-9-4-20(5-10-22)24-13-8-21(16-26(24)35(38)39)28-25(17-27(32)42-28)34-30(37)41-18(2)19-6-11-23(33)12-7-19/h4-13,16-18H,3,14-15H2,1-2H3,(H,34,37)/t18-/m1/s1
• InChIKey: FAZIXXFNKDNCIK-GOSISDBHSA-N
• XLogP: 8.69
• TPSA: 107.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.08
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(4-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-nitrophenyl]phenyl]cyclopropane-1-carboxylate (CID 118480555) is ethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(4-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-nitrophenyl]phenyl]cyclopropane-1-carboxylate.

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

The canonical SMILES for ethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(4-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-nitrophenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4sc(Cl)cc4NC(=O)O[C@H](C)c4ccc(F)cc4)cc3[N+](=O)[O-])cc2)CC1.

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

The InChIKey is FAZIXXFNKDNCIK-GOSISDBHSA-N. The full InChI is InChI=1S/C31H26ClFN2O6S/c1-3-40-29(36)31(14-15-31)22-9-4-20(5-10-22)24-13-8-21(16-26(24)35(38)39)28-25(17-27(32)42-28)34-30(37)41-18(2)19-6-11-23(33)12-7-19/h4-13,16-18H,3,14-15H2,1-2H3,(H,34,37)/t18-/m1/s1.

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

ethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(4-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-nitrophenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 609.08 g/mol, XLogP of 8.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(4-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-nitrophenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 118480555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).