3-amino-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)-1-benzothiophene-2-carboxamide

C14H17FN2OS2 — CID 115988092

IUPAC3-amino-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)-1-benzothiophene-2-carboxamide
SMILESCSCC(C)N(C)C(=O)c1sc2cccc(F)c2c1N
InChIInChI=1S/C14H17FN2OS2/c1-8(7-19-3)17(2)14(18)13-12(16)11-9(15)5-4-6-10(11)20-13/h4-6,8H,7,16H2,1-3H3
InChIKeyJCRFKLOQHFDFDP-UHFFFAOYSA-N
MW312.44 g/mol
LogP3.45
Rot. Bonds4

About 3-amino-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)-1-benzothiophene-2-carboxamide

3-amino-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)-1-benzothiophene-2-carboxamide (PubChem CID 115988092) has the molecular formula C14H17FN2OS2 and a molecular weight of 312.44 g/mol. Its IUPAC name is 3-amino-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)-1-benzothiophene-2-carboxamide
PubChem CID115988092
Molecular FormulaC14H17FN2OS2
Molecular Weight312.44 g/mol
Exact Mass312.08
IUPAC Name3-amino-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)-1-benzothiophene-2-carboxamide
SMILESCSCC(C)N(C)C(=O)c1sc2cccc(F)c2c1N
InChIInChI=1S/C14H17FN2OS2/c1-8(7-19-3)17(2)14(18)13-12(16)11-9(15)5-4-6-10(11)20-13/h4-6,8H,7,16H2,1-3H3
InChIKeyJCRFKLOQHFDFDP-UHFFFAOYSA-N
XLogP3.45
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-fluoro-N-methyl-N-(4-methylpentan-2-yl)-1-benzothiophene-2-carboxamide
CID 79516852
3-amino-4-fluoro-N-methyl-N-(3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 79511158
3-amino-4-bromo-N-methyl-N-(4-methylsulfanylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114889363
3-amino-4-fluoro-N-methyl-N-pentyl-1-benzothiophene-2-carboxamide
CID 79512263
3-amino-N-ethyl-4-fluoro-N-propyl-1-benzothiophene-2-carboxamide
CID 79511482
3-amino-N-(2-cyanopropyl)-N-ethyl-4-fluoro-1-benzothiophene-2-carboxamide
CID 79516002
3-amino-N-cyclopropyl-N-ethyl-4-fluoro-1-benzothiophene-2-carboxamide
CID 79511065
3-amino-N-(cyclopropylmethyl)-4-fluoro-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 79517007
3-amino-4-fluoro-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide
CID 79511989
3-amino-4-fluoro-N-methyl-N-(thiophen-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 79517764
3-amino-4-fluoro-N-pentan-3-yl-1-benzothiophene-2-carboxamide
CID 79512257
3-amino-N-methyl-N-(1-methylsulfanylpropan-2-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 112666890

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)-1-benzothiophene-2-carboxamide (CID 115988092) is 3-amino-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)-1-benzothiophene-2-carboxamide is CSCC(C)N(C)C(=O)c1sc2cccc(F)c2c1N.
What is the InChIKey of 3-amino-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is JCRFKLOQHFDFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2OS2/c1-8(7-19-3)17(2)14(18)13-12(16)11-9(15)5-4-6-10(11)20-13/h4-6,8H,7,16H2,1-3H3.
What are the key properties of 3-amino-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)-1-benzothiophene-2-carboxamide?
3-amino-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 312.44 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 115988092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).