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

C28H24FNO4S2 — CID 76683477

IUPAC1-[4-[4-[5-fluoro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1cscc1C(C)OC(=O)Nc1cc(F)sc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1
InChIInChI=1S/C28H24FNO4S2/c1-16-14-35-15-22(16)17(2)34-27(33)30-23-13-24(29)36-25(23)20-5-3-18(4-6-20)19-7-9-21(10-8-19)28(11-12-28)26(31)32/h3-10,13-15,17H,11-12H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyZNSZTRXXSKRGJC-UHFFFAOYSA-N
MW521.64 g/mol
LogP8.02
Rot. Bonds7

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

1-[4-[4-[5-fluoro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 76683477) has the molecular formula C28H24FNO4S2 and a molecular weight of 521.64 g/mol. Its IUPAC name is 1-[4-[4-[5-fluoro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[5-fluoro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID76683477
Molecular FormulaC28H24FNO4S2
Molecular Weight521.64 g/mol
Exact Mass521.11
IUPAC Name1-[4-[4-[5-fluoro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1cscc1C(C)OC(=O)Nc1cc(F)sc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1
InChIInChI=1S/C28H24FNO4S2/c1-16-14-35-15-22(16)17(2)34-27(33)30-23-13-24(29)36-25(23)20-5-3-18(4-6-20)19-7-9-21(10-8-19)28(11-12-28)26(31)32/h3-10,13-15,17H,11-12H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyZNSZTRXXSKRGJC-UHFFFAOYSA-N
XLogP8.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.64
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[4-[5-fluoro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]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

Related Compounds

1-[4-[4-[5-Fluoro-3-(1-thiophen-3-ylethoxycarbonylamino)thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid
CID 76280662
(R)-1-{4'-[5-Fluoro-3-({[1-(thiophen-3-yl)ethoxy]carbonyl}amino)thiophen-2-yl]-[1,1'-biphenyl]-4-yl}cyclopropanecarboxylic acid
CID 76683470
(RS)-1-{4'-[5-Fluoro-3-({[1-(thiophen-3-yl)ethoxy]carbonyl}amino)thiophen-2-yl]-[1,1'-biphenyl]-4-yl}cyclopropanecarboxylic acid
CID 76683471
(RS)-1-{4'-[5-Fluoro-3-({[1-(4-methylthiophen-3-yl)ethoxy]carbonyl}amino)thiophen-2-yl]-2'-methoxy-[1,1'-biphenyl]-4-yl}cyclopropanecarboxylic acid
CID 76683474
(RS)-1-{4'-[5-Fluoro-3-({[1-(2-methylthiophen-3-yl)ethoxy]carbonyl}amino)thiophen-2-yl]-[1,1'-biphenyl]-4-yl}cyclopropanecarboxylic acid
CID 76683475
(R)-1-{4'-[5-Fluoro-3-({[1-(4-methylthiophen-3-yl)ethoxy]carbonyl}amino)thiophen-2-yl]-[1,1'-biphenyl]-4-yl}cyclopropanecarboxylic acid
CID 76683476
(R)-1-{4'-[5-Fluoro-3-({[1-(thiophen-2-yl)ethoxy]carbonyl}amino)thiophen-2-yl]-[1,1'-biphenyl]-4-yl}cyclopropanecarboxylic acid
CID 76683478
(R)-1-{4'-[5-Fluoro-3-({[1-(thiophen-2-yl)ethoxy]carbonyl}amino)thiophen-2-yl]-2'-methoxy-[1,1'-biphenyl]-4-yl}cyclopropanecarboxylic acid
CID 76683480
(R)-1-{4'-[5-Fluoro-3-({[1-(o-tolyl)ethoxy]carbonyl}amino)thiophen-2-yl]-[1,1'-biphenyl]-4-yl}cyclopropanecarboxylic acid
CID 76683481
1-[4-[4-[3-[[(1R)-1-(3,4-difluorophenyl)ethoxy]carbonylamino]-5-fluorothiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid
CID 76683485
(R)-1-{4'-[5-Fluoro-3-({[1-(4-fluorophenyl)ethoxy]carbonyl}amino)thiophen-2-yl]-2'-methoxy-[1,1'-biphenyl]-4-yl}cyclopropanecarboxylic acid
CID 76683488
(RS)-1-{4'-[3-({[1-(4-Chlorothiophen-3-yl)ethoxy]carbonyl}amino)-5-fluorothiophen-2-yl]-2'-methoxy-[1,1'-biphenyl]-4-yl}cyclopropanecarboxylic acid
CID 76683583

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-fluoro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[5-fluoro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 76683477) is 1-[4-[4-[5-fluoro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[5-fluoro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[5-fluoro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1cscc1C(C)OC(=O)Nc1cc(F)sc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1.
What is the InChIKey of 1-[4-[4-[5-fluoro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is ZNSZTRXXSKRGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FNO4S2/c1-16-14-35-15-22(16)17(2)34-27(33)30-23-13-24(29)36-25(23)20-5-3-18(4-6-20)19-7-9-21(10-8-19)28(11-12-28)26(31)32/h3-10,13-15,17H,11-12H2,1-2H3,(H,30,33)(H,31,32).
What are the key properties of 1-[4-[4-[5-fluoro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[5-fluoro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 521.64 g/mol, XLogP of 8.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[5-fluoro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 76683477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).