4-[(5-chlorothiophene-2-carbonyl)amino]-3-methylbutanoic acid

C10H12ClNO3S — CID 81064597

IUPAC4-[(5-chlorothiophene-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)c1ccc(Cl)s1)CC(=O)O
InChIInChI=1S/C10H12ClNO3S/c1-6(4-9(13)14)5-12-10(15)7-2-3-8(11)16-7/h2-3,6H,4-5H2,1H3,(H,12,15)(H,13,14)
InChIKeyVEQWYADWCGRGOJ-UHFFFAOYSA-N
MW261.73 g/mol
LogP2.24
Rot. Bonds5

About 4-[(5-chlorothiophene-2-carbonyl)amino]-3-methylbutanoic acid

4-[(5-chlorothiophene-2-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 81064597) has the molecular formula C10H12ClNO3S and a molecular weight of 261.73 g/mol. Its IUPAC name is 4-[(5-chlorothiophene-2-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(5-chlorothiophene-2-carbonyl)amino]-3-methylbutanoic acid
PubChem CID81064597
Molecular FormulaC10H12ClNO3S
Molecular Weight261.73 g/mol
Exact Mass261.02
IUPAC Name4-[(5-chlorothiophene-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)c1ccc(Cl)s1)CC(=O)O
InChIInChI=1S/C10H12ClNO3S/c1-6(4-9(13)14)5-12-10(15)7-2-3-8(11)16-7/h2-3,6H,4-5H2,1H3,(H,12,15)(H,13,14)
InChIKeyVEQWYADWCGRGOJ-UHFFFAOYSA-N
XLogP2.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-N-[2-[(5-chlorothiophene-2-carbonyl)amino]propyl]thiophene-2-carboxamide
CID 3490004
4-[(5-acetamidothiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 81064594
5-chloro-N-(3-methyl-2-oxobutyl)thiophene-2-carboxamide
CID 64994287
5-chloro-N-(3-chloro-2-hydroxypropyl)thiophene-2-carboxamide
CID 78109019
5-chloro-N-(2-hydroxypentyl)thiophene-2-carboxamide
CID 115700935
4-[(3-chlorothiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 81063453
4-[(3,6-dichloropyridine-2-carbonyl)amino]-3-methylbutanoic acid
CID 114037038
N-(1-aminopropan-2-yl)-5-chlorothiophene-2-carboxamide
CID 63733398
5-chloro-N-[(2R)-1-hydroxypropan-2-yl]thiophene-2-carboxamide
CID 79030843
3-[(5-chlorothiophene-2-carbonyl)-methylamino]butanoic acid
CID 110836897
4-benzamido-3-methylbutanoic acid
CID 81064617
5-chloro-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiophene-2-carboxamide
CID 42910726

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chlorothiophene-2-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of 4-[(5-chlorothiophene-2-carbonyl)amino]-3-methylbutanoic acid (CID 81064597) is 4-[(5-chlorothiophene-2-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[(5-chlorothiophene-2-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[(5-chlorothiophene-2-carbonyl)amino]-3-methylbutanoic acid is CC(CNC(=O)c1ccc(Cl)s1)CC(=O)O.
What is the InChIKey of 4-[(5-chlorothiophene-2-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is VEQWYADWCGRGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3S/c1-6(4-9(13)14)5-12-10(15)7-2-3-8(11)16-7/h2-3,6H,4-5H2,1H3,(H,12,15)(H,13,14).
What are the key properties of 4-[(5-chlorothiophene-2-carbonyl)amino]-3-methylbutanoic acid?
4-[(5-chlorothiophene-2-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 261.73 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chlorothiophene-2-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 81064597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).