4-(benzhydrylideneamino)-5-(iodomethyl)-3-methoxy-N,N-dimethylthiophene-2-carboxamide

C22H21IN2O2S — CID 89386111

IUPAC4-(benzhydrylideneamino)-5-(iodomethyl)-3-methoxy-N,N-dimethylthiophene-2-carboxamide
SMILESCOc1c(C(=O)N(C)C)sc(CI)c1N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21IN2O2S/c1-25(2)22(26)21-20(27-3)19(17(14-23)28-21)24-18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13H,14H2,1-3H3
InChIKeyXUJODUBBOUAUCQ-UHFFFAOYSA-N
MW504.39 g/mol
LogP5.56
Rot. Bonds6

About 4-(benzhydrylideneamino)-5-(iodomethyl)-3-methoxy-N,N-dimethylthiophene-2-carboxamide

4-(benzhydrylideneamino)-5-(iodomethyl)-3-methoxy-N,N-dimethylthiophene-2-carboxamide (PubChem CID 89386111) has the molecular formula C22H21IN2O2S and a molecular weight of 504.39 g/mol. Its IUPAC name is 4-(benzhydrylideneamino)-5-(iodomethyl)-3-methoxy-N,N-dimethylthiophene-2-carboxamide.

Molecular Properties

Compound Name4-(benzhydrylideneamino)-5-(iodomethyl)-3-methoxy-N,N-dimethylthiophene-2-carboxamide
PubChem CID89386111
Molecular FormulaC22H21IN2O2S
Molecular Weight504.39 g/mol
Exact Mass504.04
IUPAC Name4-(benzhydrylideneamino)-5-(iodomethyl)-3-methoxy-N,N-dimethylthiophene-2-carboxamide
SMILESCOc1c(C(=O)N(C)C)sc(CI)c1N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21IN2O2S/c1-25(2)22(26)21-20(27-3)19(17(14-23)28-21)24-18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13H,14H2,1-3H3
InChIKeyXUJODUBBOUAUCQ-UHFFFAOYSA-N
XLogP5.56
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.39
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-(benzhydrylideneamino)-5-(iodomethyl)-3-methoxy-N,N-dimethylthiophene-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)-5-(iodomethyl)-3-methoxy-N,N-dimethylthiophene-2-carboxamide?
The IUPAC name of 4-(benzhydrylideneamino)-5-(iodomethyl)-3-methoxy-N,N-dimethylthiophene-2-carboxamide (CID 89386111) is 4-(benzhydrylideneamino)-5-(iodomethyl)-3-methoxy-N,N-dimethylthiophene-2-carboxamide.
What is the SMILES notation for 4-(benzhydrylideneamino)-5-(iodomethyl)-3-methoxy-N,N-dimethylthiophene-2-carboxamide?
The canonical SMILES for 4-(benzhydrylideneamino)-5-(iodomethyl)-3-methoxy-N,N-dimethylthiophene-2-carboxamide is COc1c(C(=O)N(C)C)sc(CI)c1N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-(benzhydrylideneamino)-5-(iodomethyl)-3-methoxy-N,N-dimethylthiophene-2-carboxamide?
The InChIKey is XUJODUBBOUAUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21IN2O2S/c1-25(2)22(26)21-20(27-3)19(17(14-23)28-21)24-18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13H,14H2,1-3H3.
What are the key properties of 4-(benzhydrylideneamino)-5-(iodomethyl)-3-methoxy-N,N-dimethylthiophene-2-carboxamide?
4-(benzhydrylideneamino)-5-(iodomethyl)-3-methoxy-N,N-dimethylthiophene-2-carboxamide has a molecular weight of 504.39 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzhydrylideneamino)-5-(iodomethyl)-3-methoxy-N,N-dimethylthiophene-2-carboxamide is sourced from PubChem (CID 89386111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).