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

C21H19ClN2O2S — CID 59675198

IUPAC4-(benzhydrylideneamino)-5-chloro-3-methoxy-N,N-dimethylthiophene-2-carboxamide
SMILESCOc1c(C(=O)N(C)C)sc(Cl)c1N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H19ClN2O2S/c1-24(2)21(25)19-18(26-3)17(20(22)27-19)23-16(14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13H,1-3H3
InChIKeySVGASENSQJNWLW-UHFFFAOYSA-N
MW398.92 g/mol
LogP5.28
Rot. Bonds5

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

4-(benzhydrylideneamino)-5-chloro-3-methoxy-N,N-dimethylthiophene-2-carboxamide (PubChem CID 59675198) has the molecular formula C21H19ClN2O2S and a molecular weight of 398.92 g/mol. Its IUPAC name is 4-(benzhydrylideneamino)-5-chloro-3-methoxy-N,N-dimethylthiophene-2-carboxamide.

Molecular Properties

Compound Name4-(benzhydrylideneamino)-5-chloro-3-methoxy-N,N-dimethylthiophene-2-carboxamide
PubChem CID59675198
Molecular FormulaC21H19ClN2O2S
Molecular Weight398.92 g/mol
Exact Mass398.09
IUPAC Name4-(benzhydrylideneamino)-5-chloro-3-methoxy-N,N-dimethylthiophene-2-carboxamide
SMILESCOc1c(C(=O)N(C)C)sc(Cl)c1N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H19ClN2O2S/c1-24(2)21(25)19-18(26-3)17(20(22)27-19)23-16(14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13H,1-3H3
InChIKeySVGASENSQJNWLW-UHFFFAOYSA-N
XLogP5.28
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.92
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(benzhydrylideneamino)-5-chloro-3-methoxy-N,N-dimethylthiophene-2-carboxamide?
The IUPAC name of 4-(benzhydrylideneamino)-5-chloro-3-methoxy-N,N-dimethylthiophene-2-carboxamide (CID 59675198) is 4-(benzhydrylideneamino)-5-chloro-3-methoxy-N,N-dimethylthiophene-2-carboxamide.
What is the SMILES notation for 4-(benzhydrylideneamino)-5-chloro-3-methoxy-N,N-dimethylthiophene-2-carboxamide?
The canonical SMILES for 4-(benzhydrylideneamino)-5-chloro-3-methoxy-N,N-dimethylthiophene-2-carboxamide is COc1c(C(=O)N(C)C)sc(Cl)c1N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-(benzhydrylideneamino)-5-chloro-3-methoxy-N,N-dimethylthiophene-2-carboxamide?
The InChIKey is SVGASENSQJNWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2S/c1-24(2)21(25)19-18(26-3)17(20(22)27-19)23-16(14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13H,1-3H3.
What are the key properties of 4-(benzhydrylideneamino)-5-chloro-3-methoxy-N,N-dimethylthiophene-2-carboxamide?
4-(benzhydrylideneamino)-5-chloro-3-methoxy-N,N-dimethylthiophene-2-carboxamide has a molecular weight of 398.92 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzhydrylideneamino)-5-chloro-3-methoxy-N,N-dimethylthiophene-2-carboxamide is sourced from PubChem (CID 59675198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).