4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid

C14H13Cl2NO3S — CID 43240299

IUPAC4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C14H13Cl2NO3S/c1-17(6-2-3-11(18)19)14(20)13-12(16)9-5-4-8(15)7-10(9)21-13/h4-5,7H,2-3,6H2,1H3,(H,18,19)
InChIKeyJSFQMQCJEHFTJQ-UHFFFAOYSA-N
MW346.24 g/mol
LogP4.14
Rot. Bonds5

About 4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid

4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid (PubChem CID 43240299) has the molecular formula C14H13Cl2NO3S and a molecular weight of 346.24 g/mol. Its IUPAC name is 4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid
PubChem CID43240299
Molecular FormulaC14H13Cl2NO3S
Molecular Weight346.24 g/mol
Exact Mass345.00
IUPAC Name4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C14H13Cl2NO3S/c1-17(6-2-3-11(18)19)14(20)13-12(16)9-5-4-8(15)7-10(9)21-13/h4-5,7H,2-3,6H2,1H3,(H,18,19)
InChIKeyJSFQMQCJEHFTJQ-UHFFFAOYSA-N
XLogP4.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.24
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid with MolForge

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Related Compounds

2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-ethylamino]acetic acid
CID 61021883
2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-(2-methoxyethyl)amino]acetic acid
CID 119189587
3,6-dichloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 47099946
3,6-dichloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 27788256
4-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid
CID 43359947
4-[(3-chloro-4-methylthiophene-2-carbonyl)-methylamino]butanoic acid
CID 103399966
4-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-4-oxobutanoic acid
CID 6464389
3,6-dichloro-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-benzothiophene-2-carboxamide
CID 112792900
4-[[5-(3-chlorophenyl)-4-methylthiophene-2-carbonyl]-methylamino]butanoic acid
CID 119347016
3-amino-6-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-1-benzothiophene-2-carboxamide
CID 79386291
3-chloro-6-fluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-1-benzothiophene-2-carboxamide
CID 63940239
3-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 18273848

Frequently Asked Questions

What is the IUPAC name of 4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid?
The IUPAC name of 4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid (CID 43240299) is 4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid.
What is the SMILES notation for 4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid?
The canonical SMILES for 4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of 4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid?
The InChIKey is JSFQMQCJEHFTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO3S/c1-17(6-2-3-11(18)19)14(20)13-12(16)9-5-4-8(15)7-10(9)21-13/h4-5,7H,2-3,6H2,1H3,(H,18,19).
What are the key properties of 4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid?
4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid has a molecular weight of 346.24 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid is sourced from PubChem (CID 43240299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).