3-amino-5-fluoro-N-[(2-methylthiolan-2-yl)methyl]-1-benzothiophene-2-carboxamide

C15H17FN2OS2 — CID 80742683

IUPAC3-amino-5-fluoro-N-[(2-methylthiolan-2-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESCC1(CNC(=O)c2sc3ccc(F)cc3c2N)CCCS1
InChIInChI=1S/C15H17FN2OS2/c1-15(5-2-6-20-15)8-18-14(19)13-12(17)10-7-9(16)3-4-11(10)21-13/h3-4,7H,2,5-6,8,17H2,1H3,(H,18,19)
InChIKeyPUOWYASDMBVYRF-UHFFFAOYSA-N
MW324.45 g/mol
LogP3.64
Rot. Bonds3

About 3-amino-5-fluoro-N-[(2-methylthiolan-2-yl)methyl]-1-benzothiophene-2-carboxamide

3-amino-5-fluoro-N-[(2-methylthiolan-2-yl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 80742683) has the molecular formula C15H17FN2OS2 and a molecular weight of 324.45 g/mol. Its IUPAC name is 3-amino-5-fluoro-N-[(2-methylthiolan-2-yl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-fluoro-N-[(2-methylthiolan-2-yl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID80742683
Molecular FormulaC15H17FN2OS2
Molecular Weight324.45 g/mol
Exact Mass324.08
IUPAC Name3-amino-5-fluoro-N-[(2-methylthiolan-2-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESCC1(CNC(=O)c2sc3ccc(F)cc3c2N)CCCS1
InChIInChI=1S/C15H17FN2OS2/c1-15(5-2-6-20-15)8-18-14(19)13-12(17)10-7-9(16)3-4-11(10)21-13/h3-4,7H,2,5-6,8,17H2,1H3,(H,18,19)
InChIKeyPUOWYASDMBVYRF-UHFFFAOYSA-N
XLogP3.64
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-6-bromo-N-[(2-methylthiolan-2-yl)methyl]-1-benzothiophene-2-carboxamide
CID 114908042
3-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-5-fluoro-1-benzothiophene-2-carboxamide
CID 106280386
2-(3-aminoprop-1-ynyl)-4-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80744611
2-amino-5-methyl-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80726929
2-amino-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80725565
2-fluoro-4-hydroxy-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 113355644
4-amino-3-bromo-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80737207
4-fluoro-3-methyl-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80528467
2,4-dihydroxy-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 103759085
2-amino-6-methyl-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80726810
3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluoro-1-benzothiophene-2-carboxamide
CID 104830430
4-amino-N-[(2-methylthiolan-2-yl)methyl]-1H-pyrrole-2-carboxamide
CID 80726234

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-fluoro-N-[(2-methylthiolan-2-yl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-5-fluoro-N-[(2-methylthiolan-2-yl)methyl]-1-benzothiophene-2-carboxamide (CID 80742683) is 3-amino-5-fluoro-N-[(2-methylthiolan-2-yl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-5-fluoro-N-[(2-methylthiolan-2-yl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-5-fluoro-N-[(2-methylthiolan-2-yl)methyl]-1-benzothiophene-2-carboxamide is CC1(CNC(=O)c2sc3ccc(F)cc3c2N)CCCS1.
What is the InChIKey of 3-amino-5-fluoro-N-[(2-methylthiolan-2-yl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is PUOWYASDMBVYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2OS2/c1-15(5-2-6-20-15)8-18-14(19)13-12(17)10-7-9(16)3-4-11(10)21-13/h3-4,7H,2,5-6,8,17H2,1H3,(H,18,19).
What are the key properties of 3-amino-5-fluoro-N-[(2-methylthiolan-2-yl)methyl]-1-benzothiophene-2-carboxamide?
3-amino-5-fluoro-N-[(2-methylthiolan-2-yl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 324.45 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-fluoro-N-[(2-methylthiolan-2-yl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 80742683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).