3-[4-[(3-chlorothiophene-2-carbonyl)amino]phenyl]butanoic acid

C15H14ClNO3S — CID 104501782

IUPAC3-[4-[(3-chlorothiophene-2-carbonyl)amino]phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(NC(=O)c2sccc2Cl)cc1
InChIInChI=1S/C15H14ClNO3S/c1-9(8-13(18)19)10-2-4-11(5-3-10)17-15(20)14-12(16)6-7-21-14/h2-7,9H,8H2,1H3,(H,17,20)(H,18,19)
InChIKeyLGTFJJOIZBIADB-UHFFFAOYSA-N
MW323.80 g/mol
LogP4.23
Rot. Bonds5

About 3-[4-[(3-chlorothiophene-2-carbonyl)amino]phenyl]butanoic acid

3-[4-[(3-chlorothiophene-2-carbonyl)amino]phenyl]butanoic acid (PubChem CID 104501782) has the molecular formula C15H14ClNO3S and a molecular weight of 323.80 g/mol. Its IUPAC name is 3-[4-[(3-chlorothiophene-2-carbonyl)amino]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[(3-chlorothiophene-2-carbonyl)amino]phenyl]butanoic acid
PubChem CID104501782
Molecular FormulaC15H14ClNO3S
Molecular Weight323.80 g/mol
Exact Mass323.04
IUPAC Name3-[4-[(3-chlorothiophene-2-carbonyl)amino]phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(NC(=O)c2sccc2Cl)cc1
InChIInChI=1S/C15H14ClNO3S/c1-9(8-13(18)19)10-2-4-11(5-3-10)17-15(20)14-12(16)6-7-21-14/h2-7,9H,8H2,1H3,(H,17,20)(H,18,19)
InChIKeyLGTFJJOIZBIADB-UHFFFAOYSA-N
XLogP4.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-chlorothiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 81063453
3-[4-(thiadiazole-4-carbonylamino)phenyl]butanoic acid
CID 104501495
4-[(3-chlorothiophene-2-carbonyl)amino]pentanoic acid
CID 80645329
3-[4-[(3-methylfuran-2-carbonyl)amino]phenyl]butanoic acid
CID 104501841
3-[4-(diethylcarbamoylamino)phenyl]butanoic acid
CID 104501853
N-(1-bromo-3-methylbutan-2-yl)-3-chlorothiophene-2-carboxamide
CID 114316213
3-[4-(2-ethylbutanoylamino)phenyl]butanoic acid
CID 104501817
3-[4-(propan-2-ylamino)phenyl]butanoic acid
CID 104503331
3-[4-[[butan-2-yl(methyl)carbamoyl]amino]phenyl]butanoic acid
CID 104503290
N-(4-amino-3-methylphenyl)-3-chlorothiophene-2-carboxamide
CID 80644262
3-[4-(3-methoxypropanoylamino)phenyl]butanoic acid
CID 113419998
3-[4-[(2-methylfuran-3-carbonyl)amino]phenyl]butanoic acid
CID 104501824

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-chlorothiophene-2-carbonyl)amino]phenyl]butanoic acid?
The IUPAC name of 3-[4-[(3-chlorothiophene-2-carbonyl)amino]phenyl]butanoic acid (CID 104501782) is 3-[4-[(3-chlorothiophene-2-carbonyl)amino]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[(3-chlorothiophene-2-carbonyl)amino]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[(3-chlorothiophene-2-carbonyl)amino]phenyl]butanoic acid is CC(CC(=O)O)c1ccc(NC(=O)c2sccc2Cl)cc1.
What is the InChIKey of 3-[4-[(3-chlorothiophene-2-carbonyl)amino]phenyl]butanoic acid?
The InChIKey is LGTFJJOIZBIADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3S/c1-9(8-13(18)19)10-2-4-11(5-3-10)17-15(20)14-12(16)6-7-21-14/h2-7,9H,8H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 3-[4-[(3-chlorothiophene-2-carbonyl)amino]phenyl]butanoic acid?
3-[4-[(3-chlorothiophene-2-carbonyl)amino]phenyl]butanoic acid has a molecular weight of 323.80 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-chlorothiophene-2-carbonyl)amino]phenyl]butanoic acid is sourced from PubChem (CID 104501782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).