[4-[2-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate

C29H24ClNO4S — CID 175014806

IUPAC[4-[2-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate
SMILESCC(OC(=O)Nc1cc(Cl)sc1-c1ccccc1-c1ccc(OC(=O)C2CC2)cc1)c1ccccc1
InChIInChI=1S/C29H24ClNO4S/c1-18(19-7-3-2-4-8-19)34-29(33)31-25-17-26(30)36-27(25)24-10-6-5-9-23(24)20-13-15-22(16-14-20)35-28(32)21-11-12-21/h2-10,13-18,21H,11-12H2,1H3,(H,31,33)
InChIKeyHEAMSXAYMWQRMN-UHFFFAOYSA-N
MW518.03 g/mol
LogP8.36
Rot. Bonds7

About [4-[2-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate

[4-[2-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate (PubChem CID 175014806) has the molecular formula C29H24ClNO4S and a molecular weight of 518.03 g/mol. Its IUPAC name is [4-[2-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[4-[2-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate
PubChem CID175014806
Molecular FormulaC29H24ClNO4S
Molecular Weight518.03 g/mol
Exact Mass517.11
IUPAC Name[4-[2-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate
SMILESCC(OC(=O)Nc1cc(Cl)sc1-c1ccccc1-c1ccc(OC(=O)C2CC2)cc1)c1ccccc1
InChIInChI=1S/C29H24ClNO4S/c1-18(19-7-3-2-4-8-19)34-29(33)31-25-17-26(30)36-27(25)24-10-6-5-9-23(24)20-13-15-22(16-14-20)35-28(32)21-11-12-21/h2-10,13-18,21H,11-12H2,1H3,(H,31,33)
InChIKeyHEAMSXAYMWQRMN-UHFFFAOYSA-N
XLogP8.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.03
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[5-chloro-3-[1-(3-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate
CID 175017219
[4-[2-[3-[1-(4-chlorothiophen-3-yl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate
CID 175015141
1-[4-[2-[5-chloro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 175013801
1-[4-[2-[5-chloro-3-[1-(2,4-difluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 175012169
ethyl 1-[4-[4-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate
CID 118480442
1-[4-[5-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid
CID 118480362
(1S)-3-[4-[5-chloro-3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 175766138
[(1R)-1-(4-fluorophenyl)ethyl] N-[5-chloro-2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]thiophen-3-yl]carbamate
CID 134261384
1-phenylethyl N-[2-[4-(4-cyclopropylphenyl)-3-methoxyphenyl]-5-fluorothiophen-3-yl]carbamate
CID 134261389
1-phenylethyl N-(2-chlorophenyl)carbamate
CID 174361176
[(1R)-1-(4-chlorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-chlorothiophen-3-yl]carbamate
CID 118602819
[(1R)-1-(2-chlorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-chlorothiophen-3-yl]carbamate
CID 118602820

Frequently Asked Questions

What is the IUPAC name of [4-[2-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate?
The IUPAC name of [4-[2-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate (CID 175014806) is [4-[2-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate.
What is the SMILES notation for [4-[2-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate?
The canonical SMILES for [4-[2-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate is CC(OC(=O)Nc1cc(Cl)sc1-c1ccccc1-c1ccc(OC(=O)C2CC2)cc1)c1ccccc1.
What is the InChIKey of [4-[2-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate?
The InChIKey is HEAMSXAYMWQRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClNO4S/c1-18(19-7-3-2-4-8-19)34-29(33)31-25-17-26(30)36-27(25)24-10-6-5-9-23(24)20-13-15-22(16-14-20)35-28(32)21-11-12-21/h2-10,13-18,21H,11-12H2,1H3,(H,31,33).
What are the key properties of [4-[2-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate?
[4-[2-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate has a molecular weight of 518.03 g/mol, XLogP of 8.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]phenyl]phenyl] cyclopropanecarboxylate is sourced from PubChem (CID 175014806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).