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

C16H18FNO3S — CID 51112265

IUPACmethyl 4-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1sc2cccc(F)c2c1C
InChIInChI=1S/C16H18FNO3S/c1-10-14-11(17)6-4-7-12(14)22-15(10)16(20)18(2)9-5-8-13(19)21-3/h4,6-7H,5,8-9H2,1-3H3
InChIKeyYBGHTUKFPSSQGW-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.37
Rot. Bonds5

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

methyl 4-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-methylamino]butanoate (PubChem CID 51112265) has the molecular formula C16H18FNO3S and a molecular weight of 323.39 g/mol. Its IUPAC name is methyl 4-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-methylamino]butanoate
PubChem CID51112265
Molecular FormulaC16H18FNO3S
Molecular Weight323.39 g/mol
Exact Mass323.10
IUPAC Namemethyl 4-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1sc2cccc(F)c2c1C
InChIInChI=1S/C16H18FNO3S/c1-10-14-11(17)6-4-7-12(14)22-15(10)16(20)18(2)9-5-8-13(19)21-3/h4,6-7H,5,8-9H2,1-3H3
InChIKeyYBGHTUKFPSSQGW-UHFFFAOYSA-N
XLogP3.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid
CID 43359947
N-(3-amino-4-methylpentyl)-4-fluoro-N,3-dimethyl-1-benzothiophene-2-carboxamide;hydrochloride
CID 119660562
methyl 4-[(3-fluoro-4-methylbenzoyl)-methylamino]butanoate
CID 54943134
3-amino-4-fluoro-N-methyl-N-pentyl-1-benzothiophene-2-carboxamide
CID 79512263
methyl 4-[(2,3-dimethylbenzoyl)-methylamino]butanoate
CID 54943241
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
methyl 4-[[3-(dimethylamino)benzoyl]-methylamino]butanoate
CID 60714423
methyl 4-[(4-fluoro-3-methoxybenzoyl)-methylamino]butanoate
CID 80980046
4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 7129158
ethyl 2-(4-fluoro-3-methyl-1-benzothiophen-2-yl)-2-oxoacetate
CID 115072689
methyl 4-[(4,5-dimethylthiophene-2-carbonyl)-methylamino]butanoate
CID 54940815

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-methylamino]butanoate?
The IUPAC name of methyl 4-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-methylamino]butanoate (CID 51112265) is methyl 4-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-methylamino]butanoate?
The canonical SMILES for methyl 4-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-methylamino]butanoate is COC(=O)CCCN(C)C(=O)c1sc2cccc(F)c2c1C.
What is the InChIKey of methyl 4-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-methylamino]butanoate?
The InChIKey is YBGHTUKFPSSQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO3S/c1-10-14-11(17)6-4-7-12(14)22-15(10)16(20)18(2)9-5-8-13(19)21-3/h4,6-7H,5,8-9H2,1-3H3.
What are the key properties of methyl 4-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-methylamino]butanoate?
methyl 4-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-methylamino]butanoate has a molecular weight of 323.39 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-methylamino]butanoate is sourced from PubChem (CID 51112265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).