N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-4-phenylbenzamide

C24H21NO3S — CID 167768997

IUPACN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-4-phenylbenzamide
SMILESCc1ccc(N(C(=O)c2ccc(-c3ccccc3)cc2)C2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C24H21NO3S/c1-18-7-13-22(14-8-18)25(23-15-16-29(27,28)17-23)24(26)21-11-9-20(10-12-21)19-5-3-2-4-6-19/h2-16,23H,17H2,1H3
InChIKeyQHIVXOSUBDWJQS-UHFFFAOYSA-N
MW403.50 g/mol
LogP4.62
Rot. Bonds4

About N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-4-phenylbenzamide

N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-4-phenylbenzamide (PubChem CID 167768997) has the molecular formula C24H21NO3S and a molecular weight of 403.50 g/mol. Its IUPAC name is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-4-phenylbenzamide.

Molecular Properties

Compound NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-4-phenylbenzamide
PubChem CID167768997
Molecular FormulaC24H21NO3S
Molecular Weight403.50 g/mol
Exact Mass403.12
IUPAC NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-4-phenylbenzamide
SMILESCc1ccc(N(C(=O)c2ccc(-c3ccccc3)cc2)C2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C24H21NO3S/c1-18-7-13-22(14-8-18)25(23-15-16-29(27,28)17-23)24(26)21-11-9-20(10-12-21)19-5-3-2-4-6-19/h2-16,23H,17H2,1H3
InChIKeyQHIVXOSUBDWJQS-UHFFFAOYSA-N
XLogP4.62
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)benzamide
CID 3588994
N-(4-chlorophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-methylbenzamide
CID 43954658
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylbenzamide
CID 1382277
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)benzamide
CID 18880283
N-(4-bromophenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide
CID 2228824
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-propan-2-ylphenyl)benzamide
CID 40642888
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)-2-phenyl-1,3-thiazole-4-carboxamide
CID 96534975
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)-2-phenyl-1,3-thiazole-4-carboxamide
CID 96534976
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-fluoro-N-(4-fluorophenyl)benzamide
CID 40505743
N-(3,4-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide
CID 6556149
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,2-dimethyl-N-(4-methylphenyl)propanamide
CID 20881932
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)cyclopropanecarboxamide
CID 40505518

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-4-phenylbenzamide?
The IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-4-phenylbenzamide (CID 167768997) is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-4-phenylbenzamide.
What is the SMILES notation for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-4-phenylbenzamide?
The canonical SMILES for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-4-phenylbenzamide is Cc1ccc(N(C(=O)c2ccc(-c3ccccc3)cc2)C2C=CS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-4-phenylbenzamide?
The InChIKey is QHIVXOSUBDWJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO3S/c1-18-7-13-22(14-8-18)25(23-15-16-29(27,28)17-23)24(26)21-11-9-20(10-12-21)19-5-3-2-4-6-19/h2-16,23H,17H2,1H3.
What are the key properties of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-4-phenylbenzamide?
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-4-phenylbenzamide has a molecular weight of 403.50 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-4-phenylbenzamide is sourced from PubChem (CID 167768997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).