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

C23H17ClN2O3S — CID 11750943

IUPAC3-chloro-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenoxy-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2sc3ccc(Oc4ccccc4)cc3c2Cl)cc1
InChIInChI=1S/C23H17ClN2O3S/c1-28-16-9-7-15(8-10-16)14-25-26-23(27)22-21(24)19-13-18(11-12-20(19)30-22)29-17-5-3-2-4-6-17/h2-14H,1H3,(H,26,27)/b25-14+
InChIKeyFOHUFUSHMPRDHY-AFUMVMLFSA-N
MW436.92 g/mol
LogP6.12
Rot. Bonds6

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

3-chloro-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenoxy-1-benzothiophene-2-carboxamide (PubChem CID 11750943) has the molecular formula C23H17ClN2O3S and a molecular weight of 436.92 g/mol. Its IUPAC name is 3-chloro-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenoxy-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenoxy-1-benzothiophene-2-carboxamide
PubChem CID11750943
Molecular FormulaC23H17ClN2O3S
Molecular Weight436.92 g/mol
Exact Mass436.06
IUPAC Name3-chloro-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenoxy-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2sc3ccc(Oc4ccccc4)cc3c2Cl)cc1
InChIInChI=1S/C23H17ClN2O3S/c1-28-16-9-7-15(8-10-16)14-25-26-23(27)22-21(24)19-13-18(11-12-20(19)30-22)29-17-5-3-2-4-6-17/h2-14H,1H3,(H,26,27)/b25-14+
InChIKeyFOHUFUSHMPRDHY-AFUMVMLFSA-N
XLogP6.12
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.92
LogP ≤ 56.12
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-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenoxy-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenoxy-1-benzothiophene-2-carboxamide (CID 11750943) is 3-chloro-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenoxy-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenoxy-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenoxy-1-benzothiophene-2-carboxamide is COc1ccc(/C=N/NC(=O)c2sc3ccc(Oc4ccccc4)cc3c2Cl)cc1.
What is the InChIKey of 3-chloro-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenoxy-1-benzothiophene-2-carboxamide?
The InChIKey is FOHUFUSHMPRDHY-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H17ClN2O3S/c1-28-16-9-7-15(8-10-16)14-25-26-23(27)22-21(24)19-13-18(11-12-20(19)30-22)29-17-5-3-2-4-6-17/h2-14H,1H3,(H,26,27)/b25-14+.
What are the key properties of 3-chloro-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenoxy-1-benzothiophene-2-carboxamide?
3-chloro-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenoxy-1-benzothiophene-2-carboxamide has a molecular weight of 436.92 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenoxy-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11750943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).