3-chloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]-1-benzothiophene-2-carboxamide

C23H18ClN3O2S2 — CID 6881909

IUPAC3-chloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2sc3ccccc3c2Cl)cc1CSc1ccccn1
InChIInChI=1S/C23H18ClN3O2S2/c1-29-18-10-9-15(12-16(18)14-30-20-8-4-5-11-25-20)13-26-27-23(28)22-21(24)17-6-2-3-7-19(17)31-22/h2-13H,14H2,1H3,(H,27,28)/b26-13+
InChIKeyVITBPTKIYWYNHC-LGJNPRDNSA-N
MW468.00 g/mol
LogP6.01
Rot. Bonds7

About 3-chloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]-1-benzothiophene-2-carboxamide

3-chloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 6881909) has the molecular formula C23H18ClN3O2S2 and a molecular weight of 468.00 g/mol. Its IUPAC name is 3-chloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID6881909
Molecular FormulaC23H18ClN3O2S2
Molecular Weight468.00 g/mol
Exact Mass467.05
IUPAC Name3-chloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2sc3ccccc3c2Cl)cc1CSc1ccccn1
InChIInChI=1S/C23H18ClN3O2S2/c1-29-18-10-9-15(12-16(18)14-30-20-8-4-5-11-25-20)13-26-27-23(28)22-21(24)17-6-2-3-7-19(17)31-22/h2-13H,14H2,1H3,(H,27,28)/b26-13+
InChIKeyVITBPTKIYWYNHC-LGJNPRDNSA-N
XLogP6.01
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.00
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]-1-benzothiophene-2-carboxamide (CID 6881909) is 3-chloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]-1-benzothiophene-2-carboxamide is COc1ccc(/C=N/NC(=O)c2sc3ccccc3c2Cl)cc1CSc1ccccn1.
What is the InChIKey of 3-chloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is VITBPTKIYWYNHC-LGJNPRDNSA-N. The full InChI is InChI=1S/C23H18ClN3O2S2/c1-29-18-10-9-15(12-16(18)14-30-20-8-4-5-11-25-20)13-26-27-23(28)22-21(24)17-6-2-3-7-19(17)31-22/h2-13H,14H2,1H3,(H,27,28)/b26-13+.
What are the key properties of 3-chloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 468.00 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 6881909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).