N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(2-ethylphenyl)-3-methylbenzamide

C20H21NO3S — CID 40642877

IUPACN-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(2-ethylphenyl)-3-methylbenzamide
SMILESCCc1ccccc1N(C(=O)c1cccc(C)c1)[C@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C20H21NO3S/c1-3-16-8-4-5-10-19(16)21(18-11-12-25(23,24)14-18)20(22)17-9-6-7-15(2)13-17/h4-13,18H,3,14H2,1-2H3/t18-/m0/s1
InChIKeyAUXVHLIVZYJRIO-SFHVURJKSA-N
MW355.46 g/mol
LogP3.51
Rot. Bonds4

About N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(2-ethylphenyl)-3-methylbenzamide

N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(2-ethylphenyl)-3-methylbenzamide (PubChem CID 40642877) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(2-ethylphenyl)-3-methylbenzamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(2-ethylphenyl)-3-methylbenzamide
PubChem CID40642877
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC NameN-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(2-ethylphenyl)-3-methylbenzamide
SMILESCCc1ccccc1N(C(=O)c1cccc(C)c1)[C@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C20H21NO3S/c1-3-16-8-4-5-10-19(16)21(18-11-12-25(23,24)14-18)20(22)17-9-6-7-15(2)13-17/h4-13,18H,3,14H2,1-2H3/t18-/m0/s1
InChIKeyAUXVHLIVZYJRIO-SFHVURJKSA-N
XLogP3.51
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3,4-diethoxy-N-(2-ethylphenyl)benzamide
CID 18554272
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(2-ethylphenyl)-2,2,2-trifluoroacetamide
CID 21179794
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-fluoro-N-(3-methylphenyl)benzamide
CID 9196286
N-(3,4-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide
CID 6556149
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylbenzamide
CID 1382277
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzamide
CID 2222051
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-4-phenylbenzamide
CID 167768997
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-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methyl-N-(3-methylphenyl)propanamide
CID 27396518
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-propan-2-ylphenyl)benzamide
CID 40642888
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methyl-N-(3-methylphenyl)propanamide
CID 27396519

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(2-ethylphenyl)-3-methylbenzamide?
The IUPAC name of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(2-ethylphenyl)-3-methylbenzamide (CID 40642877) is N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(2-ethylphenyl)-3-methylbenzamide.
What is the SMILES notation for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(2-ethylphenyl)-3-methylbenzamide?
The canonical SMILES for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(2-ethylphenyl)-3-methylbenzamide is CCc1ccccc1N(C(=O)c1cccc(C)c1)[C@H]1C=CS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(2-ethylphenyl)-3-methylbenzamide?
The InChIKey is AUXVHLIVZYJRIO-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-3-16-8-4-5-10-19(16)21(18-11-12-25(23,24)14-18)20(22)17-9-6-7-15(2)13-17/h4-13,18H,3,14H2,1-2H3/t18-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(2-ethylphenyl)-3-methylbenzamide?
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(2-ethylphenyl)-3-methylbenzamide has a molecular weight of 355.46 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(2-ethylphenyl)-3-methylbenzamide is sourced from PubChem (CID 40642877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).