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

C27H23ClN2O4S2 — CID 76683472

IUPAC1-[4-[5-[5-chloro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1cscc1C(C)OC(=O)Nc1cc(Cl)sc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)nc1
InChIInChI=1S/C27H23ClN2O4S2/c1-15-13-35-14-20(15)16(2)34-26(33)30-22-11-23(28)36-24(22)18-5-8-21(29-12-18)17-3-6-19(7-4-17)27(9-10-27)25(31)32/h3-8,11-14,16H,9-10H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyGMHVFARCDVLTCM-UHFFFAOYSA-N
MW539.08 g/mol
LogP7.93
Rot. Bonds7

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

1-[4-[5-[5-chloro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 76683472) has the molecular formula C27H23ClN2O4S2 and a molecular weight of 539.08 g/mol. Its IUPAC name is 1-[4-[5-[5-chloro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[5-[5-chloro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID76683472
Molecular FormulaC27H23ClN2O4S2
Molecular Weight539.08 g/mol
Exact Mass538.08
IUPAC Name1-[4-[5-[5-chloro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1cscc1C(C)OC(=O)Nc1cc(Cl)sc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)nc1
InChIInChI=1S/C27H23ClN2O4S2/c1-15-13-35-14-20(15)16(2)34-26(33)30-22-11-23(28)36-24(22)18-5-8-21(29-12-18)17-3-6-19(7-4-17)27(9-10-27)25(31)32/h3-8,11-14,16H,9-10H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyGMHVFARCDVLTCM-UHFFFAOYSA-N
XLogP7.93
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.08
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[5-chloro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[5-[5-chloro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid (CID 76683472) is 1-[4-[5-[5-chloro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[5-[5-chloro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[5-[5-chloro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid is Cc1cscc1C(C)OC(=O)Nc1cc(Cl)sc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)nc1.
What is the InChIKey of 1-[4-[5-[5-chloro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is GMHVFARCDVLTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O4S2/c1-15-13-35-14-20(15)16(2)34-26(33)30-22-11-23(28)36-24(22)18-5-8-21(29-12-18)17-3-6-19(7-4-17)27(9-10-27)25(31)32/h3-8,11-14,16H,9-10H2,1-2H3,(H,30,33)(H,31,32).
What are the key properties of 1-[4-[5-[5-chloro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[5-[5-chloro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 539.08 g/mol, XLogP of 7.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[5-chloro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 76683472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).