4-[1-[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]ethyl]benzoic acid

C23H22ClNO3S — CID 56667574

IUPAC4-[1-[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]ethyl]benzoic acid
SMILESCc1sc(C)c(C(=O)NC(C)c2ccc(C(=O)O)cc2)c1Cc1cccc(Cl)c1
InChIInChI=1S/C23H22ClNO3S/c1-13(17-7-9-18(10-8-17)23(27)28)25-22(26)21-15(3)29-14(2)20(21)12-16-5-4-6-19(24)11-16/h4-11,13H,12H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyYZTUSPHKCBTOSQ-UHFFFAOYSA-N
MW427.95 g/mol
LogP5.80
Rot. Bonds6

About 4-[1-[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]ethyl]benzoic acid

4-[1-[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]ethyl]benzoic acid (PubChem CID 56667574) has the molecular formula C23H22ClNO3S and a molecular weight of 427.95 g/mol. Its IUPAC name is 4-[1-[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]ethyl]benzoic acid
PubChem CID56667574
Molecular FormulaC23H22ClNO3S
Molecular Weight427.95 g/mol
Exact Mass427.10
IUPAC Name4-[1-[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]ethyl]benzoic acid
SMILESCc1sc(C)c(C(=O)NC(C)c2ccc(C(=O)O)cc2)c1Cc1cccc(Cl)c1
InChIInChI=1S/C23H22ClNO3S/c1-13(17-7-9-18(10-8-17)23(27)28)25-22(26)21-15(3)29-14(2)20(21)12-16-5-4-6-19(24)11-16/h4-11,13H,12H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyYZTUSPHKCBTOSQ-UHFFFAOYSA-N
XLogP5.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.95
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[1-[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

4-[1-[[5-chloro-3-[(3-chlorophenyl)methyl]thiophene-2-carbonyl]amino]ethyl]benzoic acid
CID 24952575
N-[(1S)-1-[4-(benzenesulfonylcarbamoyl)phenyl]ethyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxamide;4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]ethyl]benzoic acid;4-[(1R)-1-[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid;4-[[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]methyl]benzoic acid;4-[(1S)-1-[[2,5-dichloro-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid
CID 159068487
4-[(1S)-1-[[5-chloro-2-[(3-chlorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 58905391
methyl 4-[1-[[5-bromo-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate
CID 71128443
4-[(1S)-1-[[2,5-dichloro-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid
CID 45141385
methyl 4-[1-[[4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate
CID 71129733
4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 58905319
4-[1-[[2-methyl-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]ethyl]benzoic acid
CID 91071588
4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]benzoic acid
CID 81366062
2-(3-chlorophenyl)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 133202355
4-[(1S)-1-[[6-[(3-chlorophenyl)methyl]pyrrolo[2,3-g][1,3]benzoxazole-5-carbonyl]amino]ethyl]benzoic acid
CID 176771297
4-[1-[[5-chloro-2-[(2,6-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoic acid
CID 69346846

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[1-[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]ethyl]benzoic acid (CID 56667574) is 4-[1-[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[1-[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]ethyl]benzoic acid is Cc1sc(C)c(C(=O)NC(C)c2ccc(C(=O)O)cc2)c1Cc1cccc(Cl)c1.
What is the InChIKey of 4-[1-[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is YZTUSPHKCBTOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO3S/c1-13(17-7-9-18(10-8-17)23(27)28)25-22(26)21-15(3)29-14(2)20(21)12-16-5-4-6-19(24)11-16/h4-11,13H,12H2,1-3H3,(H,25,26)(H,27,28).
What are the key properties of 4-[1-[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]ethyl]benzoic acid?
4-[1-[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 427.95 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 56667574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).