3-chloro-N-[(E)-pyridin-3-ylmethylideneamino]-1-benzothiophene-2-carboxamide

C15H10ClN3OS — CID 5339705

IUPAC3-chloro-N-[(E)-pyridin-3-ylmethylideneamino]-1-benzothiophene-2-carboxamide
SMILESO=C(N/N=C/c1cccnc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C15H10ClN3OS/c16-13-11-5-1-2-6-12(11)21-14(13)15(20)19-18-9-10-4-3-7-17-8-10/h1-9H,(H,19,20)/b18-9+
InChIKeyXKJLHPRAAXQMQH-GIJQJNRQSA-N
MW315.79 g/mol
LogP3.71
Rot. Bonds3

About 3-chloro-N-[(E)-pyridin-3-ylmethylideneamino]-1-benzothiophene-2-carboxamide

3-chloro-N-[(E)-pyridin-3-ylmethylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 5339705) has the molecular formula C15H10ClN3OS and a molecular weight of 315.79 g/mol. Its IUPAC name is 3-chloro-N-[(E)-pyridin-3-ylmethylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(E)-pyridin-3-ylmethylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID5339705
Molecular FormulaC15H10ClN3OS
Molecular Weight315.79 g/mol
Exact Mass315.02
IUPAC Name3-chloro-N-[(E)-pyridin-3-ylmethylideneamino]-1-benzothiophene-2-carboxamide
SMILESO=C(N/N=C/c1cccnc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C15H10ClN3OS/c16-13-11-5-1-2-6-12(11)21-14(13)15(20)19-18-9-10-4-3-7-17-8-10/h1-9H,(H,19,20)/b18-9+
InChIKeyXKJLHPRAAXQMQH-GIJQJNRQSA-N
XLogP3.71
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.79
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-pyridin-3-ylmethylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(E)-pyridin-3-ylmethylideneamino]-1-benzothiophene-2-carboxamide (CID 5339705) is 3-chloro-N-[(E)-pyridin-3-ylmethylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(E)-pyridin-3-ylmethylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(E)-pyridin-3-ylmethylideneamino]-1-benzothiophene-2-carboxamide is O=C(N/N=C/c1cccnc1)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[(E)-pyridin-3-ylmethylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is XKJLHPRAAXQMQH-GIJQJNRQSA-N. The full InChI is InChI=1S/C15H10ClN3OS/c16-13-11-5-1-2-6-12(11)21-14(13)15(20)19-18-9-10-4-3-7-17-8-10/h1-9H,(H,19,20)/b18-9+.
What are the key properties of 3-chloro-N-[(E)-pyridin-3-ylmethylideneamino]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(E)-pyridin-3-ylmethylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 315.79 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-pyridin-3-ylmethylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 5339705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).