3-[2-[(4-methylsulfanylphenyl)methyl]phenyl]-N-thiophen-2-ylsulfonylprop-2-enamide

C21H19NO3S3 — CID 70231371

IUPAC3-[2-[(4-methylsulfanylphenyl)methyl]phenyl]-N-thiophen-2-ylsulfonylprop-2-enamide
SMILESCSc1ccc(Cc2ccccc2C=CC(=O)NS(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C21H19NO3S3/c1-26-19-11-8-16(9-12-19)15-18-6-3-2-5-17(18)10-13-20(23)22-28(24,25)21-7-4-14-27-21/h2-14H,15H2,1H3,(H,22,23)
InChIKeyHCLVIGAGVVCEJU-UHFFFAOYSA-N
MW429.59 g/mol
LogP4.58
Rot. Bonds7

About 3-[2-[(4-methylsulfanylphenyl)methyl]phenyl]-N-thiophen-2-ylsulfonylprop-2-enamide

3-[2-[(4-methylsulfanylphenyl)methyl]phenyl]-N-thiophen-2-ylsulfonylprop-2-enamide (PubChem CID 70231371) has the molecular formula C21H19NO3S3 and a molecular weight of 429.59 g/mol. Its IUPAC name is 3-[2-[(4-methylsulfanylphenyl)methyl]phenyl]-N-thiophen-2-ylsulfonylprop-2-enamide.

Molecular Properties

Compound Name3-[2-[(4-methylsulfanylphenyl)methyl]phenyl]-N-thiophen-2-ylsulfonylprop-2-enamide
PubChem CID70231371
Molecular FormulaC21H19NO3S3
Molecular Weight429.59 g/mol
Exact Mass429.05
IUPAC Name3-[2-[(4-methylsulfanylphenyl)methyl]phenyl]-N-thiophen-2-ylsulfonylprop-2-enamide
SMILESCSc1ccc(Cc2ccccc2C=CC(=O)NS(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C21H19NO3S3/c1-26-19-11-8-16(9-12-19)15-18-6-3-2-5-17(18)10-13-20(23)22-28(24,25)21-7-4-14-27-21/h2-14H,15H2,1H3,(H,22,23)
InChIKeyHCLVIGAGVVCEJU-UHFFFAOYSA-N
XLogP4.58
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-methylsulfanylphenyl)methyl]phenyl]-N-thiophen-2-ylsulfonylprop-2-enamide?
The IUPAC name of 3-[2-[(4-methylsulfanylphenyl)methyl]phenyl]-N-thiophen-2-ylsulfonylprop-2-enamide (CID 70231371) is 3-[2-[(4-methylsulfanylphenyl)methyl]phenyl]-N-thiophen-2-ylsulfonylprop-2-enamide.
What is the SMILES notation for 3-[2-[(4-methylsulfanylphenyl)methyl]phenyl]-N-thiophen-2-ylsulfonylprop-2-enamide?
The canonical SMILES for 3-[2-[(4-methylsulfanylphenyl)methyl]phenyl]-N-thiophen-2-ylsulfonylprop-2-enamide is CSc1ccc(Cc2ccccc2C=CC(=O)NS(=O)(=O)c2cccs2)cc1.
What is the InChIKey of 3-[2-[(4-methylsulfanylphenyl)methyl]phenyl]-N-thiophen-2-ylsulfonylprop-2-enamide?
The InChIKey is HCLVIGAGVVCEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3S3/c1-26-19-11-8-16(9-12-19)15-18-6-3-2-5-17(18)10-13-20(23)22-28(24,25)21-7-4-14-27-21/h2-14H,15H2,1H3,(H,22,23).
What are the key properties of 3-[2-[(4-methylsulfanylphenyl)methyl]phenyl]-N-thiophen-2-ylsulfonylprop-2-enamide?
3-[2-[(4-methylsulfanylphenyl)methyl]phenyl]-N-thiophen-2-ylsulfonylprop-2-enamide has a molecular weight of 429.59 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-methylsulfanylphenyl)methyl]phenyl]-N-thiophen-2-ylsulfonylprop-2-enamide is sourced from PubChem (CID 70231371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).