3-amino-4-fluoro-N-(2-prop-2-enylsulfanylethyl)-1-benzothiophene-2-carboxamide

C14H15FN2OS2 — CID 106433548

IUPAC3-amino-4-fluoro-N-(2-prop-2-enylsulfanylethyl)-1-benzothiophene-2-carboxamide
SMILESC=CCSCCNC(=O)c1sc2cccc(F)c2c1N
InChIInChI=1S/C14H15FN2OS2/c1-2-7-19-8-6-17-14(18)13-12(16)11-9(15)4-3-5-10(11)20-13/h2-5H,1,6-8,16H2,(H,17,18)
InChIKeyVOKKLIICRPJDRG-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.27
Rot. Bonds6

About 3-amino-4-fluoro-N-(2-prop-2-enylsulfanylethyl)-1-benzothiophene-2-carboxamide

3-amino-4-fluoro-N-(2-prop-2-enylsulfanylethyl)-1-benzothiophene-2-carboxamide (PubChem CID 106433548) has the molecular formula C14H15FN2OS2 and a molecular weight of 310.42 g/mol. Its IUPAC name is 3-amino-4-fluoro-N-(2-prop-2-enylsulfanylethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-fluoro-N-(2-prop-2-enylsulfanylethyl)-1-benzothiophene-2-carboxamide
PubChem CID106433548
Molecular FormulaC14H15FN2OS2
Molecular Weight310.42 g/mol
Exact Mass310.06
IUPAC Name3-amino-4-fluoro-N-(2-prop-2-enylsulfanylethyl)-1-benzothiophene-2-carboxamide
SMILESC=CCSCCNC(=O)c1sc2cccc(F)c2c1N
InChIInChI=1S/C14H15FN2OS2/c1-2-7-19-8-6-17-14(18)13-12(16)11-9(15)4-3-5-10(11)20-13/h2-5H,1,6-8,16H2,(H,17,18)
InChIKeyVOKKLIICRPJDRG-UHFFFAOYSA-N
XLogP3.27
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-amino-4-fluoro-N-(2-prop-2-enylsulfanylethyl)-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-4-fluoro-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide
CID 79512370
3-amino-4-fluoro-N-(3-hydroxypropyl)-1-benzothiophene-2-carboxamide
CID 79510954
3-amino-5-chloro-N-(2-prop-2-enylsulfanylethyl)-1-benzothiophene-2-carboxamide
CID 106433573
3-amino-4-fluoro-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide
CID 79511989
3-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]-4-fluoro-1-benzothiophene-2-carboxamide
CID 79517609
3-amino-4-fluoro-N-(4-hydroxy-2-methylbutyl)-1-benzothiophene-2-carboxamide
CID 79511999
3-amino-4-fluoro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 79517966
3-amino-4-fluoro-N-(2-fluorophenyl)-1-benzothiophene-2-carboxamide
CID 79517181
3-amino-4-fluoro-N-pentan-3-yl-1-benzothiophene-2-carboxamide
CID 79512257
3-amino-4-fluoro-N-(1-hydroxypropan-2-yl)-1-benzothiophene-2-carboxamide
CID 79512371
2-amino-6-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide
CID 106425056
3-amino-4-fluoro-N-(4-iodophenyl)-1-benzothiophene-2-carboxamide
CID 79515302

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-N-(2-prop-2-enylsulfanylethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-4-fluoro-N-(2-prop-2-enylsulfanylethyl)-1-benzothiophene-2-carboxamide (CID 106433548) is 3-amino-4-fluoro-N-(2-prop-2-enylsulfanylethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-4-fluoro-N-(2-prop-2-enylsulfanylethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-4-fluoro-N-(2-prop-2-enylsulfanylethyl)-1-benzothiophene-2-carboxamide is C=CCSCCNC(=O)c1sc2cccc(F)c2c1N.
What is the InChIKey of 3-amino-4-fluoro-N-(2-prop-2-enylsulfanylethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is VOKKLIICRPJDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2OS2/c1-2-7-19-8-6-17-14(18)13-12(16)11-9(15)4-3-5-10(11)20-13/h2-5H,1,6-8,16H2,(H,17,18).
What are the key properties of 3-amino-4-fluoro-N-(2-prop-2-enylsulfanylethyl)-1-benzothiophene-2-carboxamide?
3-amino-4-fluoro-N-(2-prop-2-enylsulfanylethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 310.42 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-N-(2-prop-2-enylsulfanylethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 106433548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).