3-[(3-chlorothiophene-2-carbonyl)amino]-2-methylpropanoic acid

C9H10ClNO3S — CID 80645417

IUPAC3-[(3-chlorothiophene-2-carbonyl)amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)c1sccc1Cl)C(=O)O
InChIInChI=1S/C9H10ClNO3S/c1-5(9(13)14)4-11-8(12)7-6(10)2-3-15-7/h2-3,5H,4H2,1H3,(H,11,12)(H,13,14)
InChIKeyUQSVIBZWZCAMCS-UHFFFAOYSA-N
MW247.70 g/mol
LogP1.85
Rot. Bonds4

About 3-[(3-chlorothiophene-2-carbonyl)amino]-2-methylpropanoic acid

3-[(3-chlorothiophene-2-carbonyl)amino]-2-methylpropanoic acid (PubChem CID 80645417) has the molecular formula C9H10ClNO3S and a molecular weight of 247.70 g/mol. Its IUPAC name is 3-[(3-chlorothiophene-2-carbonyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3-chlorothiophene-2-carbonyl)amino]-2-methylpropanoic acid
PubChem CID80645417
Molecular FormulaC9H10ClNO3S
Molecular Weight247.70 g/mol
Exact Mass247.01
IUPAC Name3-[(3-chlorothiophene-2-carbonyl)amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)c1sccc1Cl)C(=O)O
InChIInChI=1S/C9H10ClNO3S/c1-5(9(13)14)4-11-8(12)7-6(10)2-3-15-7/h2-3,5H,4H2,1H3,(H,11,12)(H,13,14)
InChIKeyUQSVIBZWZCAMCS-UHFFFAOYSA-N
XLogP1.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.70
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-chlorothiophene-2-carboxamide
CID 80642272
4-[(3-chlorothiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 81063453
methyl 2-chloro-3-[(3-chlorothiophene-2-carbonyl)amino]propanoate
CID 103492752
methyl 2-bromo-3-[(3-chlorothiophene-2-carbonyl)amino]propanoate
CID 103492365
(2S)-2-[(3-chlorothiophene-2-carbonyl)amino]pentanoic acid
CID 107564389
3-chloro-N-[2-(chloromethyl)-2-ethylbutyl]thiophene-2-carboxamide
CID 106254396
4-[(3-chlorothiophene-2-carbonyl)amino]pentanoic acid
CID 80645329
3-chloro-N-(2-hydroxy-2-methylbutyl)thiophene-2-carboxamide
CID 80642213
3-[(2,4-dichlorobenzoyl)amino]-2-methylpropanoic acid
CID 62676717
3-chloro-N-(4-hydroxybutan-2-yl)thiophene-2-carboxamide
CID 83186616
(2R)-4-amino-2-[(3-chlorothiophene-2-carbonyl)amino]-4-oxobutanoic acid
CID 107821326
4-amino-2-[(3-chlorothiophene-2-carbonyl)amino]-4-oxobutanoic acid
CID 80645014

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorothiophene-2-carbonyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[(3-chlorothiophene-2-carbonyl)amino]-2-methylpropanoic acid (CID 80645417) is 3-[(3-chlorothiophene-2-carbonyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3-chlorothiophene-2-carbonyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(3-chlorothiophene-2-carbonyl)amino]-2-methylpropanoic acid is CC(CNC(=O)c1sccc1Cl)C(=O)O.
What is the InChIKey of 3-[(3-chlorothiophene-2-carbonyl)amino]-2-methylpropanoic acid?
The InChIKey is UQSVIBZWZCAMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO3S/c1-5(9(13)14)4-11-8(12)7-6(10)2-3-15-7/h2-3,5H,4H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 3-[(3-chlorothiophene-2-carbonyl)amino]-2-methylpropanoic acid?
3-[(3-chlorothiophene-2-carbonyl)amino]-2-methylpropanoic acid has a molecular weight of 247.70 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorothiophene-2-carbonyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 80645417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).