4-[(3,4-dichlorophenyl)methylsulfanyl]-N-methylsulfonylthiophene-3-carboxamide

C13H11Cl2NO3S3 — CID 155519601

IUPAC4-[(3,4-dichlorophenyl)methylsulfanyl]-N-methylsulfonylthiophene-3-carboxamide
SMILESCS(=O)(=O)NC(=O)c1cscc1SCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H11Cl2NO3S3/c1-22(18,19)16-13(17)9-6-20-7-12(9)21-5-8-2-3-10(14)11(15)4-8/h2-4,6-7H,5H2,1H3,(H,16,17)
InChIKeyYWRLDEFPHRAECL-UHFFFAOYSA-N
MW396.34 g/mol
LogP4.04
Rot. Bonds5

About 4-[(3,4-dichlorophenyl)methylsulfanyl]-N-methylsulfonylthiophene-3-carboxamide

4-[(3,4-dichlorophenyl)methylsulfanyl]-N-methylsulfonylthiophene-3-carboxamide (PubChem CID 155519601) has the molecular formula C13H11Cl2NO3S3 and a molecular weight of 396.34 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methylsulfanyl]-N-methylsulfonylthiophene-3-carboxamide.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methylsulfanyl]-N-methylsulfonylthiophene-3-carboxamide
PubChem CID155519601
Molecular FormulaC13H11Cl2NO3S3
Molecular Weight396.34 g/mol
Exact Mass394.93
IUPAC Name4-[(3,4-dichlorophenyl)methylsulfanyl]-N-methylsulfonylthiophene-3-carboxamide
SMILESCS(=O)(=O)NC(=O)c1cscc1SCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H11Cl2NO3S3/c1-22(18,19)16-13(17)9-6-20-7-12(9)21-5-8-2-3-10(14)11(15)4-8/h2-4,6-7H,5H2,1H3,(H,16,17)
InChIKeyYWRLDEFPHRAECL-UHFFFAOYSA-N
XLogP4.04
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.34
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methylsulfanyl]-N-methylsulfonylthiophene-3-carboxamide?
The IUPAC name of 4-[(3,4-dichlorophenyl)methylsulfanyl]-N-methylsulfonylthiophene-3-carboxamide (CID 155519601) is 4-[(3,4-dichlorophenyl)methylsulfanyl]-N-methylsulfonylthiophene-3-carboxamide.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methylsulfanyl]-N-methylsulfonylthiophene-3-carboxamide?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methylsulfanyl]-N-methylsulfonylthiophene-3-carboxamide is CS(=O)(=O)NC(=O)c1cscc1SCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methylsulfanyl]-N-methylsulfonylthiophene-3-carboxamide?
The InChIKey is YWRLDEFPHRAECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO3S3/c1-22(18,19)16-13(17)9-6-20-7-12(9)21-5-8-2-3-10(14)11(15)4-8/h2-4,6-7H,5H2,1H3,(H,16,17).
What are the key properties of 4-[(3,4-dichlorophenyl)methylsulfanyl]-N-methylsulfonylthiophene-3-carboxamide?
4-[(3,4-dichlorophenyl)methylsulfanyl]-N-methylsulfonylthiophene-3-carboxamide has a molecular weight of 396.34 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)methylsulfanyl]-N-methylsulfonylthiophene-3-carboxamide is sourced from PubChem (CID 155519601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).