4-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid

C15H16FNO3S — CID 43359947

IUPAC4-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid
SMILESCc1c(C(=O)N(C)CCCC(=O)O)sc2cccc(F)c12
InChIInChI=1S/C15H16FNO3S/c1-9-13-10(16)5-3-6-11(13)21-14(9)15(20)17(2)8-4-7-12(18)19/h3,5-6H,4,7-8H2,1-2H3,(H,18,19)
InChIKeyTVJQAVSVXODSIA-UHFFFAOYSA-N
MW309.36 g/mol
LogP3.29
Rot. Bonds5

About 4-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid

4-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid (PubChem CID 43359947) has the molecular formula C15H16FNO3S and a molecular weight of 309.36 g/mol. Its IUPAC name is 4-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid
PubChem CID43359947
Molecular FormulaC15H16FNO3S
Molecular Weight309.36 g/mol
Exact Mass309.08
IUPAC Name4-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid
SMILESCc1c(C(=O)N(C)CCCC(=O)O)sc2cccc(F)c12
InChIInChI=1S/C15H16FNO3S/c1-9-13-10(16)5-3-6-11(13)21-14(9)15(20)17(2)8-4-7-12(18)19/h3,5-6H,4,7-8H2,1-2H3,(H,18,19)
InChIKeyTVJQAVSVXODSIA-UHFFFAOYSA-N
XLogP3.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid with MolForge

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Related Compounds

methyl 4-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-methylamino]butanoate
CID 51112265
N-(3-amino-4-methylpentyl)-4-fluoro-N,3-dimethyl-1-benzothiophene-2-carboxamide;hydrochloride
CID 119660562
3-amino-4-fluoro-N-methyl-N-pentyl-1-benzothiophene-2-carboxamide
CID 79512263
4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 7129158
4-fluoro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 43393128
4-fluoro-3-methyl-N-pentyl-1-benzothiophene-2-carboxamide
CID 33141822
4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid
CID 43240299
N-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 102684363
4-fluoro-3-methyl-N-[(2S)-2-phenylpropyl]-1-benzothiophene-2-carboxamide
CID 9457233
3-[3-ethoxypropyl-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]-2-methylpropanoic acid
CID 119208559
ethyl 2-(4-fluoro-3-methyl-1-benzothiophen-2-yl)-2-oxoacetate
CID 115072689
4-[(3-chloro-4-methylthiophene-2-carbonyl)-methylamino]butanoic acid
CID 103399966

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid?
The IUPAC name of 4-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid (CID 43359947) is 4-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid.
What is the SMILES notation for 4-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid?
The canonical SMILES for 4-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid is Cc1c(C(=O)N(C)CCCC(=O)O)sc2cccc(F)c12.
What is the InChIKey of 4-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid?
The InChIKey is TVJQAVSVXODSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO3S/c1-9-13-10(16)5-3-6-11(13)21-14(9)15(20)17(2)8-4-7-12(18)19/h3,5-6H,4,7-8H2,1-2H3,(H,18,19).
What are the key properties of 4-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid?
4-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid has a molecular weight of 309.36 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid is sourced from PubChem (CID 43359947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).