1-[4-[5-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid

C28H23ClN2O4S — CID 118480362

IUPAC1-[4-[5-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(OC(=O)Nc1cc(Cl)sc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)nc1)c1ccccc1
InChIInChI=1S/C28H23ClN2O4S/c1-17(18-5-3-2-4-6-18)35-27(34)31-23-15-24(29)36-25(23)20-9-12-22(30-16-20)19-7-10-21(11-8-19)28(13-14-28)26(32)33/h2-12,15-17H,13-14H2,1H3,(H,31,34)(H,32,33)
InChIKeyZHJHKVSOGVFADH-UHFFFAOYSA-N
MW519.02 g/mol
LogP7.56
Rot. Bonds7

About 1-[4-[5-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[5-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 118480362) has the molecular formula C28H23ClN2O4S and a molecular weight of 519.02 g/mol. Its IUPAC name is 1-[4-[5-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[5-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID118480362
Molecular FormulaC28H23ClN2O4S
Molecular Weight519.02 g/mol
Exact Mass518.11
IUPAC Name1-[4-[5-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(OC(=O)Nc1cc(Cl)sc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)nc1)c1ccccc1
InChIInChI=1S/C28H23ClN2O4S/c1-17(18-5-3-2-4-6-18)35-27(34)31-23-15-24(29)36-25(23)20-9-12-22(30-16-20)19-7-10-21(11-8-19)28(13-14-28)26(32)33/h2-12,15-17H,13-14H2,1H3,(H,31,34)(H,32,33)
InChIKeyZHJHKVSOGVFADH-UHFFFAOYSA-N
XLogP7.56
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.02
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[5-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

1-[4-[4-[5-chloro-3-[1-(1,2-thiazol-4-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 76685046
1-[4-[5-[3-[[(1R)-1-phenylethoxy]carbonylamino]-1H-pyrazol-5-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid
CID 172761694
1-[4-[4-[5-chloro-3-[1-(1,2-thiazol-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 76683469
1-[4-[4-[5-chloro-3-[1-(2-fluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 118480375
1-[4-[2-[5-chloro-3-[1-(2,4-difluorophenyl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 175012169
1-[4-[2-[5-chloro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 175013801
ethyl 1-[4-[4-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylate
CID 118480442
1-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 70856566
1-[4-[4-[4-(1-phenylethoxycarbonylamino)pyridazin-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71266217
[(1R)-1-(4-chlorophenyl)ethyl] N-[2-[4-[4-(1-acetylcyclopropyl)phenyl]-3-methoxyphenyl]-5-chlorothiophen-3-yl]carbamate
CID 118602819
1-(2-chlorophenyl)ethyl N-[5-chloro-2-[4-[4-(1-formylcyclopropyl)phenyl]phenyl]thiophen-3-yl]carbamate
CID 155017251
[(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 1-[4-[5-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[5-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid (CID 118480362) is 1-[4-[5-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[5-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[5-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid is CC(OC(=O)Nc1cc(Cl)sc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)nc1)c1ccccc1.
What is the InChIKey of 1-[4-[5-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is ZHJHKVSOGVFADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN2O4S/c1-17(18-5-3-2-4-6-18)35-27(34)31-23-15-24(29)36-25(23)20-9-12-22(30-16-20)19-7-10-21(11-8-19)28(13-14-28)26(32)33/h2-12,15-17H,13-14H2,1H3,(H,31,34)(H,32,33).
What are the key properties of 1-[4-[5-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[5-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 519.02 g/mol, XLogP of 7.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[5-chloro-3-(1-phenylethoxycarbonylamino)thiophen-2-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 118480362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).