3-chloro-6-methoxy-N-[(E)-pyridin-4-ylmethylideneamino]-1-benzothiophene-2-carboxamide

C16H12ClN3O2S — CID 5334885

IUPAC3-chloro-6-methoxy-N-[(E)-pyridin-4-ylmethylideneamino]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2c(Cl)c(C(=O)N/N=C/c3ccncc3)sc2c1
InChIInChI=1S/C16H12ClN3O2S/c1-22-11-2-3-12-13(8-11)23-15(14(12)17)16(21)20-19-9-10-4-6-18-7-5-10/h2-9H,1H3,(H,20,21)/b19-9+
InChIKeySOVQDOMOSMBTOR-DJKKODMXSA-N
MW345.81 g/mol
LogP3.72
Rot. Bonds4

About 3-chloro-6-methoxy-N-[(E)-pyridin-4-ylmethylideneamino]-1-benzothiophene-2-carboxamide

3-chloro-6-methoxy-N-[(E)-pyridin-4-ylmethylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 5334885) has the molecular formula C16H12ClN3O2S and a molecular weight of 345.81 g/mol. Its IUPAC name is 3-chloro-6-methoxy-N-[(E)-pyridin-4-ylmethylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-methoxy-N-[(E)-pyridin-4-ylmethylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID5334885
Molecular FormulaC16H12ClN3O2S
Molecular Weight345.81 g/mol
Exact Mass345.03
IUPAC Name3-chloro-6-methoxy-N-[(E)-pyridin-4-ylmethylideneamino]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2c(Cl)c(C(=O)N/N=C/c3ccncc3)sc2c1
InChIInChI=1S/C16H12ClN3O2S/c1-22-11-2-3-12-13(8-11)23-15(14(12)17)16(21)20-19-9-10-4-6-18-7-5-10/h2-9H,1H3,(H,20,21)/b19-9+
InChIKeySOVQDOMOSMBTOR-DJKKODMXSA-N
XLogP3.72
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-6-methoxy-N-[(E)-pyridin-4-ylmethylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-methoxy-N-[(E)-pyridin-4-ylmethylideneamino]-1-benzothiophene-2-carboxamide (CID 5334885) is 3-chloro-6-methoxy-N-[(E)-pyridin-4-ylmethylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-methoxy-N-[(E)-pyridin-4-ylmethylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-methoxy-N-[(E)-pyridin-4-ylmethylideneamino]-1-benzothiophene-2-carboxamide is COc1ccc2c(Cl)c(C(=O)N/N=C/c3ccncc3)sc2c1.
What is the InChIKey of 3-chloro-6-methoxy-N-[(E)-pyridin-4-ylmethylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is SOVQDOMOSMBTOR-DJKKODMXSA-N. The full InChI is InChI=1S/C16H12ClN3O2S/c1-22-11-2-3-12-13(8-11)23-15(14(12)17)16(21)20-19-9-10-4-6-18-7-5-10/h2-9H,1H3,(H,20,21)/b19-9+.
What are the key properties of 3-chloro-6-methoxy-N-[(E)-pyridin-4-ylmethylideneamino]-1-benzothiophene-2-carboxamide?
3-chloro-6-methoxy-N-[(E)-pyridin-4-ylmethylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 345.81 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-methoxy-N-[(E)-pyridin-4-ylmethylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 5334885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).