N-(3,5-dimethylphenyl)-3-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide

C19H18N2OS2 — CID 11725698

IUPACN-(3,5-dimethylphenyl)-3-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2sccc2SCc2ccncc2)c1
InChIInChI=1S/C19H18N2OS2/c1-13-9-14(2)11-16(10-13)21-19(22)18-17(5-8-23-18)24-12-15-3-6-20-7-4-15/h3-11H,12H2,1-2H3,(H,21,22)
InChIKeyZMHKNHZMZLXERJ-UHFFFAOYSA-N
MW354.50 g/mol
LogP5.30
Rot. Bonds5

About N-(3,5-dimethylphenyl)-3-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide

N-(3,5-dimethylphenyl)-3-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide (PubChem CID 11725698) has the molecular formula C19H18N2OS2 and a molecular weight of 354.50 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-3-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-3-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide
PubChem CID11725698
Molecular FormulaC19H18N2OS2
Molecular Weight354.50 g/mol
Exact Mass354.09
IUPAC NameN-(3,5-dimethylphenyl)-3-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2sccc2SCc2ccncc2)c1
InChIInChI=1S/C19H18N2OS2/c1-13-9-14(2)11-16(10-13)21-19(22)18-17(5-8-23-18)24-12-15-3-6-20-7-4-15/h3-11H,12H2,1-2H3,(H,21,22)
InChIKeyZMHKNHZMZLXERJ-UHFFFAOYSA-N
XLogP5.30
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.50
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-3-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide?
The IUPAC name of N-(3,5-dimethylphenyl)-3-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide (CID 11725698) is N-(3,5-dimethylphenyl)-3-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-3-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-3-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide is Cc1cc(C)cc(NC(=O)c2sccc2SCc2ccncc2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-3-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide?
The InChIKey is ZMHKNHZMZLXERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2OS2/c1-13-9-14(2)11-16(10-13)21-19(22)18-17(5-8-23-18)24-12-15-3-6-20-7-4-15/h3-11H,12H2,1-2H3,(H,21,22).
What are the key properties of N-(3,5-dimethylphenyl)-3-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide?
N-(3,5-dimethylphenyl)-3-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide has a molecular weight of 354.50 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-3-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide is sourced from PubChem (CID 11725698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).