N-[(4-methylphenyl)methyl]-1,1-dioxo-1-benzothiophene-3-carboxamide

C17H15NO3S — CID 177250874

IUPACN-[(4-methylphenyl)methyl]-1,1-dioxo-1-benzothiophene-3-carboxamide
SMILESCc1ccc(CNC(=O)C2=CS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C17H15NO3S/c1-12-6-8-13(9-7-12)10-18-17(19)15-11-22(20,21)16-5-3-2-4-14(15)16/h2-9,11H,10H2,1H3,(H,18,19)
InChIKeyASVIUYPZXBCSSV-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.44
Rot. Bonds3

About N-[(4-methylphenyl)methyl]-1,1-dioxo-1-benzothiophene-3-carboxamide

N-[(4-methylphenyl)methyl]-1,1-dioxo-1-benzothiophene-3-carboxamide (PubChem CID 177250874) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-1,1-dioxo-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-1,1-dioxo-1-benzothiophene-3-carboxamide
PubChem CID177250874
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC NameN-[(4-methylphenyl)methyl]-1,1-dioxo-1-benzothiophene-3-carboxamide
SMILESCc1ccc(CNC(=O)C2=CS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C17H15NO3S/c1-12-6-8-13(9-7-12)10-18-17(19)15-11-22(20,21)16-5-3-2-4-14(15)16/h2-9,11H,10H2,1H3,(H,18,19)
InChIKeyASVIUYPZXBCSSV-UHFFFAOYSA-N
XLogP2.44
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-methylphenyl)methyl]-4-phenylbenzamide
CID 1228171
2-(1,3-dioxoisoindol-2-yl)-N-[(4-methylphenyl)methyl]benzamide
CID 168517927
N,N'-bis[(4-methylphenyl)methyl]oxamide
CID 3116969
N-[(4-tert-butylphenyl)methyl]-4-methylbenzamide
CID 97423443
2-(methylamino)-N-[(4-methylphenyl)methyl]benzamide
CID 4080899
2,6-difluoro-N-[(4-methylphenyl)methyl]benzamide
CID 8781288
3-anilino-N-[(4-methylphenyl)methyl]propanamide
CID 109019803
2-(1,3-dioxoisoindol-2-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 874332
2,6-dimethoxy-N-[(4-methylphenyl)methyl]benzamide
CID 743463
1-methyl-N-[(4-methylphenyl)methyl]-6-oxopyridine-2-carboxamide
CID 97244759
5-[(4-fluorophenyl)methyl]-N-[(4-methylphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20861183
3,5-dihydroxy-N-[(4-methylphenyl)methyl]benzamide
CID 103891536

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-1,1-dioxo-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-1,1-dioxo-1-benzothiophene-3-carboxamide (CID 177250874) is N-[(4-methylphenyl)methyl]-1,1-dioxo-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-1,1-dioxo-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-1,1-dioxo-1-benzothiophene-3-carboxamide is Cc1ccc(CNC(=O)C2=CS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-1,1-dioxo-1-benzothiophene-3-carboxamide?
The InChIKey is ASVIUYPZXBCSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-12-6-8-13(9-7-12)10-18-17(19)15-11-22(20,21)16-5-3-2-4-14(15)16/h2-9,11H,10H2,1H3,(H,18,19).
What are the key properties of N-[(4-methylphenyl)methyl]-1,1-dioxo-1-benzothiophene-3-carboxamide?
N-[(4-methylphenyl)methyl]-1,1-dioxo-1-benzothiophene-3-carboxamide has a molecular weight of 313.38 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-1,1-dioxo-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 177250874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).