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

C14H13BrN2OS — CID 113462580

IUPAC2-bromo-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridine-4-carboxamide
SMILESO=C(NC1CCCc2sccc21)c1ccnc(Br)c1
InChIInChI=1S/C14H13BrN2OS/c15-13-8-9(4-6-16-13)14(18)17-11-2-1-3-12-10(11)5-7-19-12/h4-8,11H,1-3H2,(H,17,18)
InChIKeyWSMNJRTYJKQUJC-UHFFFAOYSA-N
MW337.24 g/mol
LogP3.71
Rot. Bonds2

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

2-bromo-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridine-4-carboxamide (PubChem CID 113462580) has the molecular formula C14H13BrN2OS and a molecular weight of 337.24 g/mol. Its IUPAC name is 2-bromo-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-bromo-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridine-4-carboxamide
PubChem CID113462580
Molecular FormulaC14H13BrN2OS
Molecular Weight337.24 g/mol
Exact Mass335.99
IUPAC Name2-bromo-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridine-4-carboxamide
SMILESO=C(NC1CCCc2sccc21)c1ccnc(Br)c1
InChIInChI=1S/C14H13BrN2OS/c15-13-8-9(4-6-16-13)14(18)17-11-2-1-3-12-10(11)5-7-19-12/h4-8,11H,1-3H2,(H,17,18)
InChIKeyWSMNJRTYJKQUJC-UHFFFAOYSA-N
XLogP3.71
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 53.71
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

4-bromo-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
CID 62844058
3-bromo-4-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
CID 81472327
3-amino-4-bromo-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
CID 62841982
4-(bromomethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
CID 102851620
2,3-difluoro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridine-4-carboxamide
CID 105381165
4-fluoro-3-sulfanyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
CID 107028709
N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1H-indole-6-carboxamide
CID 63770554
N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)thiophene-2-carboxamide
CID 64593278
2-(methylamino)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridine-3-carboxamide
CID 62844798
2-hydroxy-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
CID 55126711
N-[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]but-2-ynamide
CID 125142184
2-hydroxy-4-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
CID 62844409

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridine-4-carboxamide?
The IUPAC name of 2-bromo-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridine-4-carboxamide (CID 113462580) is 2-bromo-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridine-4-carboxamide.
What is the SMILES notation for 2-bromo-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridine-4-carboxamide?
The canonical SMILES for 2-bromo-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridine-4-carboxamide is O=C(NC1CCCc2sccc21)c1ccnc(Br)c1.
What is the InChIKey of 2-bromo-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridine-4-carboxamide?
The InChIKey is WSMNJRTYJKQUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2OS/c15-13-8-9(4-6-16-13)14(18)17-11-2-1-3-12-10(11)5-7-19-12/h4-8,11H,1-3H2,(H,17,18).
What are the key properties of 2-bromo-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridine-4-carboxamide?
2-bromo-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridine-4-carboxamide has a molecular weight of 337.24 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridine-4-carboxamide is sourced from PubChem (CID 113462580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).