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

C14H10ClN3OS — CID 135501760

IUPAC3-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]-1-benzothiophene-2-carboxamide
SMILESO=C(N/N=C/c1ccc[nH]1)c1sc2ccccc2c1Cl
InChIInChI=1S/C14H10ClN3OS/c15-12-10-5-1-2-6-11(10)20-13(12)14(19)18-17-8-9-4-3-7-16-9/h1-8,16H,(H,18,19)/b17-8+
InChIKeyBRIUVTIZTSCDEQ-CAOOACKPSA-N
MW303.77 g/mol
LogP3.65
Rot. Bonds3

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

3-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 135501760) has the molecular formula C14H10ClN3OS and a molecular weight of 303.77 g/mol. Its IUPAC name is 3-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID135501760
Molecular FormulaC14H10ClN3OS
Molecular Weight303.77 g/mol
Exact Mass303.02
IUPAC Name3-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]-1-benzothiophene-2-carboxamide
SMILESO=C(N/N=C/c1ccc[nH]1)c1sc2ccccc2c1Cl
InChIInChI=1S/C14H10ClN3OS/c15-12-10-5-1-2-6-11(10)20-13(12)14(19)18-17-8-9-4-3-7-16-9/h1-8,16H,(H,18,19)/b17-8+
InChIKeyBRIUVTIZTSCDEQ-CAOOACKPSA-N
XLogP3.65
TPSA57.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-1H-pyrrol-2-ylmethylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]-1-benzothiophene-2-carboxamide (CID 135501760) is 3-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]-1-benzothiophene-2-carboxamide is O=C(N/N=C/c1ccc[nH]1)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is BRIUVTIZTSCDEQ-CAOOACKPSA-N. The full InChI is InChI=1S/C14H10ClN3OS/c15-12-10-5-1-2-6-11(10)20-13(12)14(19)18-17-8-9-4-3-7-16-9/h1-8,16H,(H,18,19)/b17-8+.
What are the key properties of 3-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 303.77 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 135501760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).