3-chloro-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-phenoxy-1-benzothiophene-2-carboxamide

C24H19ClN2O4S — CID 11167239

IUPAC3-chloro-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-phenoxy-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2sc3ccc(Oc4ccccc4)cc3c2Cl)cc1OC
InChIInChI=1S/C24H19ClN2O4S/c1-29-19-10-8-15(12-20(19)30-2)14-26-27-24(28)23-22(25)18-13-17(9-11-21(18)32-23)31-16-6-4-3-5-7-16/h3-14H,1-2H3,(H,27,28)/b26-14+
InChIKeyFSZQOKLNTFALOK-VULFUBBASA-N
MW466.95 g/mol
LogP6.13
Rot. Bonds7

About 3-chloro-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-phenoxy-1-benzothiophene-2-carboxamide

3-chloro-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-phenoxy-1-benzothiophene-2-carboxamide (PubChem CID 11167239) has the molecular formula C24H19ClN2O4S and a molecular weight of 466.95 g/mol. Its IUPAC name is 3-chloro-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-phenoxy-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-phenoxy-1-benzothiophene-2-carboxamide
PubChem CID11167239
Molecular FormulaC24H19ClN2O4S
Molecular Weight466.95 g/mol
Exact Mass466.08
IUPAC Name3-chloro-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-phenoxy-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2sc3ccc(Oc4ccccc4)cc3c2Cl)cc1OC
InChIInChI=1S/C24H19ClN2O4S/c1-29-19-10-8-15(12-20(19)30-2)14-26-27-24(28)23-22(25)18-13-17(9-11-21(18)32-23)31-16-6-4-3-5-7-16/h3-14H,1-2H3,(H,27,28)/b26-14+
InChIKeyFSZQOKLNTFALOK-VULFUBBASA-N
XLogP6.13
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.95
LogP ≤ 56.13
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)-(3,4-dimethoxyphenyl)methylideneamino]-5-phenoxy-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-phenoxy-1-benzothiophene-2-carboxamide (CID 11167239) is 3-chloro-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-phenoxy-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-phenoxy-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-phenoxy-1-benzothiophene-2-carboxamide is COc1ccc(/C=N/NC(=O)c2sc3ccc(Oc4ccccc4)cc3c2Cl)cc1OC.
What is the InChIKey of 3-chloro-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-phenoxy-1-benzothiophene-2-carboxamide?
The InChIKey is FSZQOKLNTFALOK-VULFUBBASA-N. The full InChI is InChI=1S/C24H19ClN2O4S/c1-29-19-10-8-15(12-20(19)30-2)14-26-27-24(28)23-22(25)18-13-17(9-11-21(18)32-23)31-16-6-4-3-5-7-16/h3-14H,1-2H3,(H,27,28)/b26-14+.
What are the key properties of 3-chloro-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-phenoxy-1-benzothiophene-2-carboxamide?
3-chloro-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-phenoxy-1-benzothiophene-2-carboxamide has a molecular weight of 466.95 g/mol, XLogP of 6.13, 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)-(3,4-dimethoxyphenyl)methylideneamino]-5-phenoxy-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11167239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).