2,3-difluoro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridine-4-carboxamide

C14H12F2N2OS — CID 105381165

IUPAC2,3-difluoro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridine-4-carboxamide
SMILESO=C(NC1CCCc2sccc21)c1ccnc(F)c1F
InChIInChI=1S/C14H12F2N2OS/c15-12-9(4-6-17-13(12)16)14(19)18-10-2-1-3-11-8(10)5-7-20-11/h4-7,10H,1-3H2,(H,18,19)
InChIKeyMXMCOAMWKWWJHU-UHFFFAOYSA-N
MW294.33 g/mol
LogP3.23
Rot. Bonds2

About 2,3-difluoro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridine-4-carboxamide

2,3-difluoro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridine-4-carboxamide (PubChem CID 105381165) has the molecular formula C14H12F2N2OS and a molecular weight of 294.33 g/mol. Its IUPAC name is 2,3-difluoro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2,3-difluoro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridine-4-carboxamide
PubChem CID105381165
Molecular FormulaC14H12F2N2OS
Molecular Weight294.33 g/mol
Exact Mass294.06
IUPAC Name2,3-difluoro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridine-4-carboxamide
SMILESO=C(NC1CCCc2sccc21)c1ccnc(F)c1F
InChIInChI=1S/C14H12F2N2OS/c15-12-9(4-6-17-13(12)16)14(19)18-10-2-1-3-11-8(10)5-7-20-11/h4-7,10H,1-3H2,(H,18,19)
InChIKeyMXMCOAMWKWWJHU-UHFFFAOYSA-N
XLogP3.23
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
CID 55126711
2-(methylamino)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridine-3-carboxamide
CID 62844798
3-fluoro-2-hydrazinyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
CID 62843049
5-amino-2-fluoro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
CID 62840249
2-bromo-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridine-4-carboxamide
CID 113462580
N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)thiophene-2-carboxamide
CID 64593278
2,2-difluoro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)acetamide
CID 103515455
2-hydroxy-4-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
CID 62844409
5-chloro-2-(methylamino)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridine-4-carboxamide
CID 114923356
4-bromo-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
CID 62844058
4-fluoro-3-sulfanyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
CID 107028709
3-amino-2-chloro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
CID 115930522

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridine-4-carboxamide?
The IUPAC name of 2,3-difluoro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridine-4-carboxamide (CID 105381165) is 2,3-difluoro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridine-4-carboxamide.
What is the SMILES notation for 2,3-difluoro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridine-4-carboxamide?
The canonical SMILES for 2,3-difluoro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridine-4-carboxamide is O=C(NC1CCCc2sccc21)c1ccnc(F)c1F.
What is the InChIKey of 2,3-difluoro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridine-4-carboxamide?
The InChIKey is MXMCOAMWKWWJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2OS/c15-12-9(4-6-17-13(12)16)14(19)18-10-2-1-3-11-8(10)5-7-20-11/h4-7,10H,1-3H2,(H,18,19).
What are the key properties of 2,3-difluoro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridine-4-carboxamide?
2,3-difluoro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridine-4-carboxamide has a molecular weight of 294.33 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridine-4-carboxamide is sourced from PubChem (CID 105381165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).