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

C21H17Cl2NO3S — CID 24952575

IUPAC4-[1-[[5-chloro-3-[(3-chlorophenyl)methyl]thiophene-2-carbonyl]amino]ethyl]benzoic acid
SMILESCC(NC(=O)c1sc(Cl)cc1Cc1cccc(Cl)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H17Cl2NO3S/c1-12(14-5-7-15(8-6-14)21(26)27)24-20(25)19-16(11-18(23)28-19)9-13-3-2-4-17(22)10-13/h2-8,10-12H,9H2,1H3,(H,24,25)(H,26,27)
InChIKeyNCZZPAVJNDIVAY-UHFFFAOYSA-N
MW434.34 g/mol
LogP5.83
Rot. Bonds6

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

4-[1-[[5-chloro-3-[(3-chlorophenyl)methyl]thiophene-2-carbonyl]amino]ethyl]benzoic acid (PubChem CID 24952575) has the molecular formula C21H17Cl2NO3S and a molecular weight of 434.34 g/mol. Its IUPAC name is 4-[1-[[5-chloro-3-[(3-chlorophenyl)methyl]thiophene-2-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[5-chloro-3-[(3-chlorophenyl)methyl]thiophene-2-carbonyl]amino]ethyl]benzoic acid
PubChem CID24952575
Molecular FormulaC21H17Cl2NO3S
Molecular Weight434.34 g/mol
Exact Mass433.03
IUPAC Name4-[1-[[5-chloro-3-[(3-chlorophenyl)methyl]thiophene-2-carbonyl]amino]ethyl]benzoic acid
SMILESCC(NC(=O)c1sc(Cl)cc1Cc1cccc(Cl)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H17Cl2NO3S/c1-12(14-5-7-15(8-6-14)21(26)27)24-20(25)19-16(11-18(23)28-19)9-13-3-2-4-17(22)10-13/h2-8,10-12H,9H2,1H3,(H,24,25)(H,26,27)
InChIKeyNCZZPAVJNDIVAY-UHFFFAOYSA-N
XLogP5.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.34
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

4-[1-[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]ethyl]benzoic acid
CID 56667574
4-[(1S)-1-[[5-chloro-2-[(3-chlorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 58905391
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
methyl 4-[1-[[5-bromo-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate
CID 71128443
2-(3-chlorophenyl)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 133202355
4-[1-[[5-chloro-2-[(2,6-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoic acid
CID 69346846
4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]benzoic acid
CID 81366062
4-[(1S)-1-[[6-[(3-chlorophenyl)methyl]pyrrolo[2,3-g][1,3]benzoxazole-5-carbonyl]amino]ethyl]benzoic acid
CID 176771297
4-[1-[[3-[2-(4-chlorophenyl)ethyl]-2,5-dimethylimidazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175276049
4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-(3-methylsulfonylphenyl)indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176773116
4-[(1S)-1-[[2-[(2-aminophenyl)methoxy]-5-chlorobenzoyl]amino]ethyl]benzoic acid
CID 70328500

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[5-chloro-3-[(3-chlorophenyl)methyl]thiophene-2-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[1-[[5-chloro-3-[(3-chlorophenyl)methyl]thiophene-2-carbonyl]amino]ethyl]benzoic acid (CID 24952575) is 4-[1-[[5-chloro-3-[(3-chlorophenyl)methyl]thiophene-2-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-[[5-chloro-3-[(3-chlorophenyl)methyl]thiophene-2-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[1-[[5-chloro-3-[(3-chlorophenyl)methyl]thiophene-2-carbonyl]amino]ethyl]benzoic acid is CC(NC(=O)c1sc(Cl)cc1Cc1cccc(Cl)c1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[[5-chloro-3-[(3-chlorophenyl)methyl]thiophene-2-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is NCZZPAVJNDIVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2NO3S/c1-12(14-5-7-15(8-6-14)21(26)27)24-20(25)19-16(11-18(23)28-19)9-13-3-2-4-17(22)10-13/h2-8,10-12H,9H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 4-[1-[[5-chloro-3-[(3-chlorophenyl)methyl]thiophene-2-carbonyl]amino]ethyl]benzoic acid?
4-[1-[[5-chloro-3-[(3-chlorophenyl)methyl]thiophene-2-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 434.34 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[5-chloro-3-[(3-chlorophenyl)methyl]thiophene-2-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 24952575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).