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

C25H21ClN2O5S — CID 11306532

IUPAC3-chloro-5-phenoxy-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2sc3ccc(Oc4ccccc4)cc3c2Cl)c(OC)c1OC
InChIInChI=1S/C25H21ClN2O5S/c1-30-19-11-9-15(22(31-2)23(19)32-3)14-27-28-25(29)24-21(26)18-13-17(10-12-20(18)34-24)33-16-7-5-4-6-8-16/h4-14H,1-3H3,(H,28,29)/b27-14+
InChIKeySHYAPYIHMUNJMT-MZJWZYIUSA-N
MW496.97 g/mol
LogP6.14
Rot. Bonds8

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

3-chloro-5-phenoxy-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 11306532) has the molecular formula C25H21ClN2O5S and a molecular weight of 496.97 g/mol. Its IUPAC name is 3-chloro-5-phenoxy-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-5-phenoxy-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID11306532
Molecular FormulaC25H21ClN2O5S
Molecular Weight496.97 g/mol
Exact Mass496.09
IUPAC Name3-chloro-5-phenoxy-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2sc3ccc(Oc4ccccc4)cc3c2Cl)c(OC)c1OC
InChIInChI=1S/C25H21ClN2O5S/c1-30-19-11-9-15(22(31-2)23(19)32-3)14-27-28-25(29)24-21(26)18-13-17(10-12-20(18)34-24)33-16-7-5-4-6-8-16/h4-14H,1-3H3,(H,28,29)/b27-14+
InChIKeySHYAPYIHMUNJMT-MZJWZYIUSA-N
XLogP6.14
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.97
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-5-phenoxy-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-5-phenoxy-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide (CID 11306532) is 3-chloro-5-phenoxy-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-5-phenoxy-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-5-phenoxy-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide is COc1ccc(/C=N/NC(=O)c2sc3ccc(Oc4ccccc4)cc3c2Cl)c(OC)c1OC.
What is the InChIKey of 3-chloro-5-phenoxy-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is SHYAPYIHMUNJMT-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H21ClN2O5S/c1-30-19-11-9-15(22(31-2)23(19)32-3)14-27-28-25(29)24-21(26)18-13-17(10-12-20(18)34-24)33-16-7-5-4-6-8-16/h4-14H,1-3H3,(H,28,29)/b27-14+.
What are the key properties of 3-chloro-5-phenoxy-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
3-chloro-5-phenoxy-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 496.97 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-phenoxy-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11306532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).