4-(benzhydrylideneamino)-3-methoxy-N-[(2Z,4Z)-2-methoxyhepta-2,4-dien-4-yl]thiophene-2-carboxamide

C27H28N2O3S — CID 142883002

IUPAC4-(benzhydrylideneamino)-3-methoxy-N-[(2Z,4Z)-2-methoxyhepta-2,4-dien-4-yl]thiophene-2-carboxamide
SMILESCC/C=C(/C=C(/C)OC)NC(=O)c1scc(N=C(c2ccccc2)c2ccccc2)c1OC
InChIInChI=1S/C27H28N2O3S/c1-5-12-22(17-19(2)31-3)28-27(30)26-25(32-4)23(18-33-26)29-24(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-18H,5H2,1-4H3,(H,28,30)/b19-17-,22-12-
InChIKeyMYKHOVXRCJEGCQ-WDHIUIHKSA-N
MW460.60 g/mol
LogP6.50
Rot. Bonds9

About 4-(benzhydrylideneamino)-3-methoxy-N-[(2Z,4Z)-2-methoxyhepta-2,4-dien-4-yl]thiophene-2-carboxamide

4-(benzhydrylideneamino)-3-methoxy-N-[(2Z,4Z)-2-methoxyhepta-2,4-dien-4-yl]thiophene-2-carboxamide (PubChem CID 142883002) has the molecular formula C27H28N2O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is 4-(benzhydrylideneamino)-3-methoxy-N-[(2Z,4Z)-2-methoxyhepta-2,4-dien-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-(benzhydrylideneamino)-3-methoxy-N-[(2Z,4Z)-2-methoxyhepta-2,4-dien-4-yl]thiophene-2-carboxamide
PubChem CID142883002
Molecular FormulaC27H28N2O3S
Molecular Weight460.60 g/mol
Exact Mass460.18
IUPAC Name4-(benzhydrylideneamino)-3-methoxy-N-[(2Z,4Z)-2-methoxyhepta-2,4-dien-4-yl]thiophene-2-carboxamide
SMILESCC/C=C(/C=C(/C)OC)NC(=O)c1scc(N=C(c2ccccc2)c2ccccc2)c1OC
InChIInChI=1S/C27H28N2O3S/c1-5-12-22(17-19(2)31-3)28-27(30)26-25(32-4)23(18-33-26)29-24(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-18H,5H2,1-4H3,(H,28,30)/b19-17-,22-12-
InChIKeyMYKHOVXRCJEGCQ-WDHIUIHKSA-N
XLogP6.50
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-(benzhydrylideneamino)-3-methoxy-N-[(2Z,4Z)-2-methoxyhepta-2,4-dien-4-yl]thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(benzhydrylideneamino)-3-methoxy-N-[(2Z,4Z)-2-methoxyhepta-2,4-dien-4-yl]thiophene-2-carboxamide?
The IUPAC name of 4-(benzhydrylideneamino)-3-methoxy-N-[(2Z,4Z)-2-methoxyhepta-2,4-dien-4-yl]thiophene-2-carboxamide (CID 142883002) is 4-(benzhydrylideneamino)-3-methoxy-N-[(2Z,4Z)-2-methoxyhepta-2,4-dien-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for 4-(benzhydrylideneamino)-3-methoxy-N-[(2Z,4Z)-2-methoxyhepta-2,4-dien-4-yl]thiophene-2-carboxamide?
The canonical SMILES for 4-(benzhydrylideneamino)-3-methoxy-N-[(2Z,4Z)-2-methoxyhepta-2,4-dien-4-yl]thiophene-2-carboxamide is CC/C=C(/C=C(/C)OC)NC(=O)c1scc(N=C(c2ccccc2)c2ccccc2)c1OC.
What is the InChIKey of 4-(benzhydrylideneamino)-3-methoxy-N-[(2Z,4Z)-2-methoxyhepta-2,4-dien-4-yl]thiophene-2-carboxamide?
The InChIKey is MYKHOVXRCJEGCQ-WDHIUIHKSA-N. The full InChI is InChI=1S/C27H28N2O3S/c1-5-12-22(17-19(2)31-3)28-27(30)26-25(32-4)23(18-33-26)29-24(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-18H,5H2,1-4H3,(H,28,30)/b19-17-,22-12-.
What are the key properties of 4-(benzhydrylideneamino)-3-methoxy-N-[(2Z,4Z)-2-methoxyhepta-2,4-dien-4-yl]thiophene-2-carboxamide?
4-(benzhydrylideneamino)-3-methoxy-N-[(2Z,4Z)-2-methoxyhepta-2,4-dien-4-yl]thiophene-2-carboxamide has a molecular weight of 460.60 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzhydrylideneamino)-3-methoxy-N-[(2Z,4Z)-2-methoxyhepta-2,4-dien-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 142883002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).