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

IUPACethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(4-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-nitrophenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4sc(Cl)cc4NC(=O)O[C@H](C)c4ccc(F)cc4)cc3[N+](=O)[O-])cc2)CC1
InChIInChI=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
InChIKeyFAZIXXFNKDNCIK-GOSISDBHSA-N
MW609.08 g/mol
LogP8.69
Rot. Bonds9

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 Nameethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(4-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-nitrophenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID118480555
Molecular FormulaC31H26ClFN2O6S
Molecular Weight609.08 g/mol
Exact Mass608.12
IUPAC Nameethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(4-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-nitrophenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4sc(Cl)cc4NC(=O)O[C@H](C)c4ccc(F)cc4)cc3[N+](=O)[O-])cc2)CC1
InChIInChI=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
InChIKeyFAZIXXFNKDNCIK-GOSISDBHSA-N
XLogP8.69
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.08
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).