3-[(5-chlorothiophene-2-carbonyl)-methylamino]butanoic acid

C10H12ClNO3S — CID 110836897

IUPAC3-[(5-chlorothiophene-2-carbonyl)-methylamino]butanoic acid
SMILESCC(CC(=O)O)N(C)C(=O)c1ccc(Cl)s1
InChIInChI=1S/C10H12ClNO3S/c1-6(5-9(13)14)12(2)10(15)7-3-4-8(11)16-7/h3-4,6H,5H2,1-2H3,(H,13,14)
InChIKeyKKQCMRHFSYBSQF-UHFFFAOYSA-N
MW261.73 g/mol
LogP2.34
Rot. Bonds4

About 3-[(5-chlorothiophene-2-carbonyl)-methylamino]butanoic acid

3-[(5-chlorothiophene-2-carbonyl)-methylamino]butanoic acid (PubChem CID 110836897) has the molecular formula C10H12ClNO3S and a molecular weight of 261.73 g/mol. Its IUPAC name is 3-[(5-chlorothiophene-2-carbonyl)-methylamino]butanoic acid.

Molecular Properties

Compound Name3-[(5-chlorothiophene-2-carbonyl)-methylamino]butanoic acid
PubChem CID110836897
Molecular FormulaC10H12ClNO3S
Molecular Weight261.73 g/mol
Exact Mass261.02
IUPAC Name3-[(5-chlorothiophene-2-carbonyl)-methylamino]butanoic acid
SMILESCC(CC(=O)O)N(C)C(=O)c1ccc(Cl)s1
InChIInChI=1S/C10H12ClNO3S/c1-6(5-9(13)14)12(2)10(15)7-3-4-8(11)16-7/h3-4,6H,5H2,1-2H3,(H,13,14)
InChIKeyKKQCMRHFSYBSQF-UHFFFAOYSA-N
XLogP2.34
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-bromopropan-2-yl)-5-chloro-N-methylthiophene-2-carboxamide
CID 104556229
N-(1-aminopropan-2-yl)-5-chloro-N-methylthiophene-2-carboxamide
CID 119584872
3-[(2-chlorobenzoyl)-methylamino]butanoic acid
CID 82482408
4-[(5-chlorothiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 81064597
3-[(3-chlorofuran-2-carbonyl)-methylamino]butanoic acid
CID 110836862
3-[(5-chlorofuran-2-carbonyl)-methylamino]butanoic acid
CID 110836895
(E)-3-(5-chlorothiophen-2-yl)pent-2-enoic acid
CID 82048795
N-(1-chloropropan-2-yl)-5-ethyl-N-methylthiophene-2-carboxamide
CID 104555878
5-chloro-N-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylthiophene-2-carboxamide
CID 96575331
1-(5-chlorothiophen-2-yl)-2-[methyl(propan-2-yl)amino]ethanone
CID 43228210
N-(4-amino-4-sulfanylidenebutan-2-yl)-5-ethyl-N-methylthiophene-2-carboxamide
CID 63223103
1-(5-chlorothiophen-2-yl)-2-[methyl(pentan-3-yl)amino]propan-1-one
CID 43796847

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorothiophene-2-carbonyl)-methylamino]butanoic acid?
The IUPAC name of 3-[(5-chlorothiophene-2-carbonyl)-methylamino]butanoic acid (CID 110836897) is 3-[(5-chlorothiophene-2-carbonyl)-methylamino]butanoic acid.
What is the SMILES notation for 3-[(5-chlorothiophene-2-carbonyl)-methylamino]butanoic acid?
The canonical SMILES for 3-[(5-chlorothiophene-2-carbonyl)-methylamino]butanoic acid is CC(CC(=O)O)N(C)C(=O)c1ccc(Cl)s1.
What is the InChIKey of 3-[(5-chlorothiophene-2-carbonyl)-methylamino]butanoic acid?
The InChIKey is KKQCMRHFSYBSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3S/c1-6(5-9(13)14)12(2)10(15)7-3-4-8(11)16-7/h3-4,6H,5H2,1-2H3,(H,13,14).
What are the key properties of 3-[(5-chlorothiophene-2-carbonyl)-methylamino]butanoic acid?
3-[(5-chlorothiophene-2-carbonyl)-methylamino]butanoic acid has a molecular weight of 261.73 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorothiophene-2-carbonyl)-methylamino]butanoic acid is sourced from PubChem (CID 110836897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).