3-amino-4-fluoro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide

C15H12FN3OS — CID 79517966

IUPAC3-amino-4-fluoro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESNc1c(C(=O)NCc2cccnc2)sc2cccc(F)c12
InChIInChI=1S/C15H12FN3OS/c16-10-4-1-5-11-12(10)13(17)14(21-11)15(20)19-8-9-3-2-6-18-7-9/h1-7H,8,17H2,(H,19,20)
InChIKeyRLPXMMLQBUNNNS-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.95
Rot. Bonds3

About 3-amino-4-fluoro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide

3-amino-4-fluoro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide (PubChem CID 79517966) has the molecular formula C15H12FN3OS and a molecular weight of 301.35 g/mol. Its IUPAC name is 3-amino-4-fluoro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-fluoro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
PubChem CID79517966
Molecular FormulaC15H12FN3OS
Molecular Weight301.35 g/mol
Exact Mass301.07
IUPAC Name3-amino-4-fluoro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESNc1c(C(=O)NCc2cccnc2)sc2cccc(F)c12
InChIInChI=1S/C15H12FN3OS/c16-10-4-1-5-11-12(10)13(17)14(21-11)15(20)19-8-9-3-2-6-18-7-9/h1-7H,8,17H2,(H,19,20)
InChIKeyRLPXMMLQBUNNNS-UHFFFAOYSA-N
XLogP2.95
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-(pyridin-3-ylmethyl)thieno[2,3-c]pyridine-2-carboxamide
CID 114289134
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-4-fluoro-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide
CID 79511989
2-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 741479
5-amino-2,4-difluoro-N-(pyridin-3-ylmethyl)benzamide
CID 61095317
2,3,5,6-tetrafluoro-1-N,4-N-bis(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 1204787
2-amino-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide
CID 82171914
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-N-[2-[cyclopropyl(methyl)amino]ethyl]-4-fluoro-1-benzothiophene-2-carboxamide
CID 79517609
3-amino-4-fluoro-N-(2-prop-2-enylsulfanylethyl)-1-benzothiophene-2-carboxamide
CID 106433548

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-4-fluoro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide (CID 79517966) is 3-amino-4-fluoro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-4-fluoro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-4-fluoro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide is Nc1c(C(=O)NCc2cccnc2)sc2cccc(F)c12.
What is the InChIKey of 3-amino-4-fluoro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is RLPXMMLQBUNNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3OS/c16-10-4-1-5-11-12(10)13(17)14(21-11)15(20)19-8-9-3-2-6-18-7-9/h1-7H,8,17H2,(H,19,20).
What are the key properties of 3-amino-4-fluoro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide?
3-amino-4-fluoro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 301.35 g/mol, XLogP of 2.95, 3 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-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 79517966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).