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

C31H28ClNO4S — CID 175015325

IUPACethyl 1-[4-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccccc3-c3sccc3NC(=O)OC(C)c3ccccc3Cl)cc2)CC1
InChIInChI=1S/C31H28ClNO4S/c1-3-36-29(34)31(17-18-31)22-14-12-21(13-15-22)24-9-4-5-10-25(24)28-27(16-19-38-28)33-30(35)37-20(2)23-8-6-7-11-26(23)32/h4-16,19-20H,3,17-18H2,1-2H3,(H,33,35)
InChIKeyNULMDBLURLBRSU-UHFFFAOYSA-N
MW546.09 g/mol
LogP8.64
Rot. Bonds8

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

ethyl 1-[4-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 175015325) has the molecular formula C31H28ClNO4S and a molecular weight of 546.09 g/mol. Its IUPAC name is ethyl 1-[4-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID175015325
Molecular FormulaC31H28ClNO4S
Molecular Weight546.09 g/mol
Exact Mass545.14
IUPAC Nameethyl 1-[4-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccccc3-c3sccc3NC(=O)OC(C)c3ccccc3Cl)cc2)CC1
InChIInChI=1S/C31H28ClNO4S/c1-3-36-29(34)31(17-18-31)22-14-12-21(13-15-22)24-9-4-5-10-25(24)28-27(16-19-38-28)33-30(35)37-20(2)23-8-6-7-11-26(23)32/h4-16,19-20H,3,17-18H2,1-2H3,(H,33,35)
InChIKeyNULMDBLURLBRSU-UHFFFAOYSA-N
XLogP8.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.09
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]-3-methoxyphenyl]cyclopropane-1-carboxylate
CID 135323480
ethyl 1-[4-[4-[3-[1-(2-chloro-4-fluorophenyl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 118480388
ethyl 1-[4-[4-[5-chloro-3-[1-(2-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 118480354
ethyl 4-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxane-4-carboxylate
CID 71266743
[(1R)-1-(2-chlorophenyl)ethyl] N-[2-(4-nitrophenyl)thiophen-3-yl]carbamate
CID 170081311
ethyl 1-[4-[4-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate
CID 118480442
ethyl 1-[4-[4-[3-[1-(4-chlorophenyl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 118480414
1-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,3-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 78057650
1-[4-[2-[5-chloro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 175013801
[(1R)-1-(2-chlorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-chlorothiophen-3-yl]carbamate
CID 118602820
ethyl 1-[4-[4-[5-fluoro-3-[[(1R)-1-phenylethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate
CID 118480550
ethyl 1-[4-[4-[5-chloro-3-[1-(3-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate
CID 118480485

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[4-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 175015325) is ethyl 1-[4-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccccc3-c3sccc3NC(=O)OC(C)c3ccccc3Cl)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is NULMDBLURLBRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClNO4S/c1-3-36-29(34)31(17-18-31)22-14-12-21(13-15-22)24-9-4-5-10-25(24)28-27(16-19-38-28)33-30(35)37-20(2)23-8-6-7-11-26(23)32/h4-16,19-20H,3,17-18H2,1-2H3,(H,33,35).
What are the key properties of ethyl 1-[4-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
ethyl 1-[4-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 546.09 g/mol, XLogP of 8.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 175015325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).