ethyl 1-[4-[4-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate

C32H30ClNO5S — CID 118480442

IUPACethyl 1-[4-[4-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4sc(Cl)cc4NC(=O)OC(C)c4ccccc4)cc3OC)cc2)CC1
InChIInChI=1S/C32H30ClNO5S/c1-4-38-30(35)32(16-17-32)24-13-10-22(11-14-24)25-15-12-23(18-27(25)37-3)29-26(19-28(33)40-29)34-31(36)39-20(2)21-8-6-5-7-9-21/h5-15,18-20H,4,16-17H2,1-3H3,(H,34,36)
InChIKeyAWSUTAOSFMPRFF-UHFFFAOYSA-N
MW576.11 g/mol
LogP8.65
Rot. Bonds9

About ethyl 1-[4-[4-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate

ethyl 1-[4-[4-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 118480442) has the molecular formula C32H30ClNO5S and a molecular weight of 576.11 g/mol. Its IUPAC name is ethyl 1-[4-[4-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[4-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID118480442
Molecular FormulaC32H30ClNO5S
Molecular Weight576.11 g/mol
Exact Mass575.15
IUPAC Nameethyl 1-[4-[4-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4sc(Cl)cc4NC(=O)OC(C)c4ccccc4)cc3OC)cc2)CC1
InChIInChI=1S/C32H30ClNO5S/c1-4-38-30(35)32(16-17-32)24-13-10-22(11-14-24)25-15-12-23(18-27(25)37-3)29-26(19-28(33)40-29)34-31(36)39-20(2)21-8-6-5-7-9-21/h5-15,18-20H,4,16-17H2,1-3H3,(H,34,36)
InChIKeyAWSUTAOSFMPRFF-UHFFFAOYSA-N
XLogP8.65
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.11
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[4-[4-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

ethyl 1-[4-[4-[5-chloro-3-[1-(3-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate
CID 118480485
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-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]thiophen-2-yl]phenyl]-3-methoxyphenyl]cyclopropane-1-carboxylate
CID 135323480
[(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
ethyl 1-[4-[4-[5-chloro-3-[[(1R)-1-(4-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-nitrophenyl]phenyl]cyclopropane-1-carboxylate
CID 118480555
ethyl 1-[4-[4-[5-chloro-3-[1-(2-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 118480354
ethyl 1-[4-[4-[5-fluoro-3-[[hydroxy-[(1R)-1-phenylethoxy]methyl]amino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate
CID 135127590
ethyl 1-[4-[4-[3-[1-(4-chlorophenyl)ethoxycarbonylamino]-5-fluorothiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 118480414
1-[4-[5-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid
CID 118480362
[(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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[4-[4-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate (CID 118480442) is ethyl 1-[4-[4-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-[4-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-[4-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4sc(Cl)cc4NC(=O)OC(C)c4ccccc4)cc3OC)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[4-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is AWSUTAOSFMPRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClNO5S/c1-4-38-30(35)32(16-17-32)24-13-10-22(11-14-24)25-15-12-23(18-27(25)37-3)29-26(19-28(33)40-29)34-31(36)39-20(2)21-8-6-5-7-9-21/h5-15,18-20H,4,16-17H2,1-3H3,(H,34,36).
What are the key properties of ethyl 1-[4-[4-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate?
ethyl 1-[4-[4-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 576.11 g/mol, XLogP of 8.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[4-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 118480442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).