ethyl 1-[4-[4-[3-[1-(4-chlorophenyl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate

C31H27ClFNO4S — CID 118480414

IUPACethyl 1-[4-[4-[3-[1-(4-chlorophenyl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4sc(F)cc4NC(=O)OC(C)c4ccc(Cl)cc4)cc3)cc2)CC1
InChIInChI=1S/C31H27ClFNO4S/c1-3-37-29(35)31(16-17-31)24-12-8-22(9-13-24)21-4-6-23(7-5-21)28-26(18-27(33)39-28)34-30(36)38-19(2)20-10-14-25(32)15-11-20/h4-15,18-19H,3,16-17H2,1-2H3,(H,34,36)
InChIKeyLQAALHRXNQFDLP-UHFFFAOYSA-N
MW564.08 g/mol
LogP8.78
Rot. Bonds8

About ethyl 1-[4-[4-[3-[1-(4-chlorophenyl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate

ethyl 1-[4-[4-[3-[1-(4-chlorophenyl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 118480414) has the molecular formula C31H27ClFNO4S and a molecular weight of 564.08 g/mol. Its IUPAC name is ethyl 1-[4-[4-[3-[1-(4-chlorophenyl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[4-[3-[1-(4-chlorophenyl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID118480414
Molecular FormulaC31H27ClFNO4S
Molecular Weight564.08 g/mol
Exact Mass563.13
IUPAC Nameethyl 1-[4-[4-[3-[1-(4-chlorophenyl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4sc(F)cc4NC(=O)OC(C)c4ccc(Cl)cc4)cc3)cc2)CC1
InChIInChI=1S/C31H27ClFNO4S/c1-3-37-29(35)31(16-17-31)24-12-8-22(9-13-24)21-4-6-23(7-5-21)28-26(18-27(33)39-28)34-30(36)38-19(2)20-10-14-25(32)15-11-20/h4-15,18-19H,3,16-17H2,1-2H3,(H,34,36)
InChIKeyLQAALHRXNQFDLP-UHFFFAOYSA-N
XLogP8.78
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.08
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-[3-[1-(4-chlorophenyl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[4-[4-[3-[1-(4-chlorophenyl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 118480414) is ethyl 1-[4-[4-[3-[1-(4-chlorophenyl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-[4-[3-[1-(4-chlorophenyl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-[4-[3-[1-(4-chlorophenyl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4sc(F)cc4NC(=O)OC(C)c4ccc(Cl)cc4)cc3)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[4-[3-[1-(4-chlorophenyl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is LQAALHRXNQFDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClFNO4S/c1-3-37-29(35)31(16-17-31)24-12-8-22(9-13-24)21-4-6-23(7-5-21)28-26(18-27(33)39-28)34-30(36)38-19(2)20-10-14-25(32)15-11-20/h4-15,18-19H,3,16-17H2,1-2H3,(H,34,36).
What are the key properties of ethyl 1-[4-[4-[3-[1-(4-chlorophenyl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
ethyl 1-[4-[4-[3-[1-(4-chlorophenyl)ethoxycarbonylamino]-5-fluorothiophen-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-[3-[1-(4-chlorophenyl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 118480414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).