3-[(3,4-dichlorophenyl)methylsulfanyl]-N-methylsulfonylthiophene-2-carboxamide

C13H11Cl2NO3S3 — CID 54751676

IUPAC3-[(3,4-dichlorophenyl)methylsulfanyl]-N-methylsulfonylthiophene-2-carboxamide
SMILESCS(=O)(=O)NC(=O)c1sccc1SCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H11Cl2NO3S3/c1-22(18,19)16-13(17)12-11(4-5-20-12)21-7-8-2-3-9(14)10(15)6-8/h2-6H,7H2,1H3,(H,16,17)
InChIKeyWUCGCEYWGIIVMD-UHFFFAOYSA-N
MW396.34 g/mol
LogP4.04
Rot. Bonds5

About 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-methylsulfonylthiophene-2-carboxamide

3-[(3,4-dichlorophenyl)methylsulfanyl]-N-methylsulfonylthiophene-2-carboxamide (PubChem CID 54751676) has the molecular formula C13H11Cl2NO3S3 and a molecular weight of 396.34 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-methylsulfonylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methylsulfanyl]-N-methylsulfonylthiophene-2-carboxamide
PubChem CID54751676
Molecular FormulaC13H11Cl2NO3S3
Molecular Weight396.34 g/mol
Exact Mass394.93
IUPAC Name3-[(3,4-dichlorophenyl)methylsulfanyl]-N-methylsulfonylthiophene-2-carboxamide
SMILESCS(=O)(=O)NC(=O)c1sccc1SCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H11Cl2NO3S3/c1-22(18,19)16-13(17)12-11(4-5-20-12)21-7-8-2-3-9(14)10(15)6-8/h2-6H,7H2,1H3,(H,16,17)
InChIKeyWUCGCEYWGIIVMD-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 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-methylsulfonylthiophene-2-carboxamide?
The IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-methylsulfonylthiophene-2-carboxamide (CID 54751676) is 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-methylsulfonylthiophene-2-carboxamide.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-methylsulfonylthiophene-2-carboxamide?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-methylsulfonylthiophene-2-carboxamide is CS(=O)(=O)NC(=O)c1sccc1SCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-methylsulfonylthiophene-2-carboxamide?
The InChIKey is WUCGCEYWGIIVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO3S3/c1-22(18,19)16-13(17)12-11(4-5-20-12)21-7-8-2-3-9(14)10(15)6-8/h2-6H,7H2,1H3,(H,16,17).
What are the key properties of 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-methylsulfonylthiophene-2-carboxamide?
3-[(3,4-dichlorophenyl)methylsulfanyl]-N-methylsulfonylthiophene-2-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 3-[(3,4-dichlorophenyl)methylsulfanyl]-N-methylsulfonylthiophene-2-carboxamide is sourced from PubChem (CID 54751676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).