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

C15H14ClN3O2S — CID 903825

IUPACN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloropyridine-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2cccnc2Cl)sc2c1CCCC2
InChIInChI=1S/C15H14ClN3O2S/c16-12-9(5-3-7-18-12)14(21)19-15-11(13(17)20)8-4-1-2-6-10(8)22-15/h3,5,7H,1-2,4,6H2,(H2,17,20)(H,19,21)
InChIKeyZCIVOOBMCRVRAC-UHFFFAOYSA-N
MW335.82 g/mol
LogP3.03
Rot. Bonds3

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

N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloropyridine-3-carboxamide (PubChem CID 903825) has the molecular formula C15H14ClN3O2S and a molecular weight of 335.82 g/mol. Its IUPAC name is N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloropyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloropyridine-3-carboxamide
PubChem CID903825
Molecular FormulaC15H14ClN3O2S
Molecular Weight335.82 g/mol
Exact Mass335.05
IUPAC NameN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloropyridine-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2cccnc2Cl)sc2c1CCCC2
InChIInChI=1S/C15H14ClN3O2S/c16-12-9(5-3-7-18-12)14(21)19-15-11(13(17)20)8-4-1-2-6-10(8)22-15/h3,5,7H,1-2,4,6H2,(H2,17,20)(H,19,21)
InChIKeyZCIVOOBMCRVRAC-UHFFFAOYSA-N
XLogP3.03
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.82
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-pyridin-4-yl-1-benzothiophene-2-carboxamide
CID 1080677
N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-4-carboxamide
CID 2886111
3-chloro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 673385
6-methyl-5-phenyl-2-(pyridin-3-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
CID 852962
N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)pyridine-4-carboxamide
CID 897174
6-phenyl-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2106365
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pyridine-3-carboxamide
CID 2164985
3-chloro-6-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 832043
N-(3-carbamoyl-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)nicotinamide
CID 722715
N-(3-carbamoyl-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)isonicotinamide
CID 764010
N-(3-carbamoyl-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)picolinamide
CID 9966132
5-Phenyl-2-(pyridin-4-ylamino)thiophene-3-carboxamide
CID 44610523

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloropyridine-3-carboxamide?
The IUPAC name of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloropyridine-3-carboxamide (CID 903825) is N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloropyridine-3-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloropyridine-3-carboxamide?
The canonical SMILES for N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloropyridine-3-carboxamide is NC(=O)c1c(NC(=O)c2cccnc2Cl)sc2c1CCCC2.
What is the InChIKey of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloropyridine-3-carboxamide?
The InChIKey is ZCIVOOBMCRVRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O2S/c16-12-9(5-3-7-18-12)14(21)19-15-11(13(17)20)8-4-1-2-6-10(8)22-15/h3,5,7H,1-2,4,6H2,(H2,17,20)(H,19,21).
What are the key properties of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloropyridine-3-carboxamide?
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloropyridine-3-carboxamide has a molecular weight of 335.82 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloropyridine-3-carboxamide is sourced from PubChem (CID 903825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).