1-[4-[4-[5-chloro-3-[[(1R)-1-thiophen-2-ylethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C27H22ClNO4S2 — CID 76683582

IUPAC1-[4-[4-[5-chloro-3-[[(1R)-1-thiophen-2-ylethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESC[C@@H](OC(=O)Nc1cc(Cl)sc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)c1cccs1
InChIInChI=1S/C27H22ClNO4S2/c1-16(22-3-2-14-34-22)33-26(32)29-21-15-23(28)35-24(21)19-6-4-17(5-7-19)18-8-10-20(11-9-18)27(12-13-27)25(30)31/h2-11,14-16H,12-13H2,1H3,(H,29,32)(H,30,31)/t16-/m1/s1
InChIKeyLKUKAHFIQRCGMI-MRXNPFEDSA-N
MW524.06 g/mol
LogP8.22
Rot. Bonds7

About 1-[4-[4-[5-chloro-3-[[(1R)-1-thiophen-2-ylethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[5-chloro-3-[[(1R)-1-thiophen-2-ylethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 76683582) has the molecular formula C27H22ClNO4S2 and a molecular weight of 524.06 g/mol. Its IUPAC name is 1-[4-[4-[5-chloro-3-[[(1R)-1-thiophen-2-ylethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[5-chloro-3-[[(1R)-1-thiophen-2-ylethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID76683582
Molecular FormulaC27H22ClNO4S2
Molecular Weight524.06 g/mol
Exact Mass523.07
IUPAC Name1-[4-[4-[5-chloro-3-[[(1R)-1-thiophen-2-ylethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESC[C@@H](OC(=O)Nc1cc(Cl)sc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)c1cccs1
InChIInChI=1S/C27H22ClNO4S2/c1-16(22-3-2-14-34-22)33-26(32)29-21-15-23(28)35-24(21)19-6-4-17(5-7-19)18-8-10-20(11-9-18)27(12-13-27)25(30)31/h2-11,14-16H,12-13H2,1H3,(H,29,32)(H,30,31)/t16-/m1/s1
InChIKeyLKUKAHFIQRCGMI-MRXNPFEDSA-N
XLogP8.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.06
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

LPA receptor antagonist-1
CID 76683482
(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-(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
(RS)-1-{4'-[5-Fluoro-3-({[1-(4-methylthiophen-3-yl)ethoxy]carbonyl}amino)thiophen-2-yl]-[1,1'-biphenyl]-4-yl}cyclopropanecarboxylic acid
CID 76683477
(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-(o-tolyl)ethoxy]carbonyl}amino)thiophen-2-yl]-[1,1'-biphenyl]-4-yl}cyclopropanecarboxylic acid
CID 76683481
(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
(R)-1-{4'-[3-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-5-fluorothiophen-2-yl]-[1,1'-biphenyl]-4-yl}cyclopropanecarboxylic acid
CID 76683584
(R)-1-{4'-[5-Chloro-3-({[1-(3-fluorophenyl)ethoxy]carbonyl}amino)thiophen-2-yl]-[1,1'-biphenyl]-4-yl}cyclopropanecarboxylic acid
CID 76683585
(R)-1-{4'-[5-Chloro-3-({[1-(2-fluorophenyl)ethoxy]carbonyl}amino)thiophen-2-yl]-[1,1'-biphenyl]-4-yl}cyclopropanecarboxylic acid ethyl ester
CID 118480353

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-chloro-3-[[(1R)-1-thiophen-2-ylethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[5-chloro-3-[[(1R)-1-thiophen-2-ylethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 76683582) is 1-[4-[4-[5-chloro-3-[[(1R)-1-thiophen-2-ylethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[5-chloro-3-[[(1R)-1-thiophen-2-ylethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[5-chloro-3-[[(1R)-1-thiophen-2-ylethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is C[C@@H](OC(=O)Nc1cc(Cl)sc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)c1cccs1.
What is the InChIKey of 1-[4-[4-[5-chloro-3-[[(1R)-1-thiophen-2-ylethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is LKUKAHFIQRCGMI-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H22ClNO4S2/c1-16(22-3-2-14-34-22)33-26(32)29-21-15-23(28)35-24(21)19-6-4-17(5-7-19)18-8-10-20(11-9-18)27(12-13-27)25(30)31/h2-11,14-16H,12-13H2,1H3,(H,29,32)(H,30,31)/t16-/m1/s1.
What are the key properties of 1-[4-[4-[5-chloro-3-[[(1R)-1-thiophen-2-ylethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[5-chloro-3-[[(1R)-1-thiophen-2-ylethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 524.06 g/mol, XLogP of 8.22, 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-chloro-3-[[(1R)-1-thiophen-2-ylethoxy]carbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 76683582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).