5-fluoro-3-methyl-N-[3-oxo-3-(propylamino)propyl]-1-benzothiophene-2-carboxamide

C16H19FN2O2S — CID 51091491

IUPAC5-fluoro-3-methyl-N-[3-oxo-3-(propylamino)propyl]-1-benzothiophene-2-carboxamide
SMILESCCCNC(=O)CCNC(=O)c1sc2ccc(F)cc2c1C
InChIInChI=1S/C16H19FN2O2S/c1-3-7-18-14(20)6-8-19-16(21)15-10(2)12-9-11(17)4-5-13(12)22-15/h4-5,9H,3,6-8H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyOATPTPPZADGDQQ-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.99
Rot. Bonds6

About 5-fluoro-3-methyl-N-[3-oxo-3-(propylamino)propyl]-1-benzothiophene-2-carboxamide

5-fluoro-3-methyl-N-[3-oxo-3-(propylamino)propyl]-1-benzothiophene-2-carboxamide (PubChem CID 51091491) has the molecular formula C16H19FN2O2S and a molecular weight of 322.41 g/mol. Its IUPAC name is 5-fluoro-3-methyl-N-[3-oxo-3-(propylamino)propyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-fluoro-3-methyl-N-[3-oxo-3-(propylamino)propyl]-1-benzothiophene-2-carboxamide
PubChem CID51091491
Molecular FormulaC16H19FN2O2S
Molecular Weight322.41 g/mol
Exact Mass322.12
IUPAC Name5-fluoro-3-methyl-N-[3-oxo-3-(propylamino)propyl]-1-benzothiophene-2-carboxamide
SMILESCCCNC(=O)CCNC(=O)c1sc2ccc(F)cc2c1C
InChIInChI=1S/C16H19FN2O2S/c1-3-7-18-14(20)6-8-19-16(21)15-10(2)12-9-11(17)4-5-13(12)22-15/h4-5,9H,3,6-8H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyOATPTPPZADGDQQ-UHFFFAOYSA-N
XLogP2.99
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-methyl-N-[3-oxo-3-(propylamino)propyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-fluoro-3-methyl-N-[3-oxo-3-(propylamino)propyl]-1-benzothiophene-2-carboxamide (CID 51091491) is 5-fluoro-3-methyl-N-[3-oxo-3-(propylamino)propyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-fluoro-3-methyl-N-[3-oxo-3-(propylamino)propyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-fluoro-3-methyl-N-[3-oxo-3-(propylamino)propyl]-1-benzothiophene-2-carboxamide is CCCNC(=O)CCNC(=O)c1sc2ccc(F)cc2c1C.
What is the InChIKey of 5-fluoro-3-methyl-N-[3-oxo-3-(propylamino)propyl]-1-benzothiophene-2-carboxamide?
The InChIKey is OATPTPPZADGDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O2S/c1-3-7-18-14(20)6-8-19-16(21)15-10(2)12-9-11(17)4-5-13(12)22-15/h4-5,9H,3,6-8H2,1-2H3,(H,18,20)(H,19,21).
What are the key properties of 5-fluoro-3-methyl-N-[3-oxo-3-(propylamino)propyl]-1-benzothiophene-2-carboxamide?
5-fluoro-3-methyl-N-[3-oxo-3-(propylamino)propyl]-1-benzothiophene-2-carboxamide has a molecular weight of 322.41 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-methyl-N-[3-oxo-3-(propylamino)propyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 51091491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).