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

C21H23NO4S — CID 16798410

IUPACN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-ethoxyphenyl)-2-(3-methylphenyl)acetamide
SMILESCCOc1ccc(N(C(=O)Cc2cccc(C)c2)C2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C21H23NO4S/c1-3-26-20-9-7-18(8-10-20)22(19-11-12-27(24,25)15-19)21(23)14-17-6-4-5-16(2)13-17/h4-13,19H,3,14-15H2,1-2H3
InChIKeyAYIKJBOKRKXDHU-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.28
Rot. Bonds6

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

N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-ethoxyphenyl)-2-(3-methylphenyl)acetamide (PubChem CID 16798410) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-ethoxyphenyl)-2-(3-methylphenyl)acetamide.

Molecular Properties

Compound NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-ethoxyphenyl)-2-(3-methylphenyl)acetamide
PubChem CID16798410
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-ethoxyphenyl)-2-(3-methylphenyl)acetamide
SMILESCCOc1ccc(N(C(=O)Cc2cccc(C)c2)C2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C21H23NO4S/c1-3-26-20-9-7-18(8-10-20)22(19-11-12-27(24,25)15-19)21(23)14-17-6-4-5-16(2)13-17/h4-13,19H,3,14-15H2,1-2H3
InChIKeyAYIKJBOKRKXDHU-UHFFFAOYSA-N
XLogP3.28
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-2-(3-methylphenyl)acetamide
CID 51400340
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-2-(3-methylphenyl)acetamide
CID 51400339
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzamide
CID 2222051
3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-ethoxyphenyl)benzamide
CID 43954723
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N,2-bis(4-methoxyphenyl)acetamide
CID 40642870
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)-2,6-difluorobenzamide
CID 40505584
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-methylphenoxy)-N-(4-methylphenyl)acetamide
CID 7112646
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)-2-methylbenzamide
CID 40505568
4-bromo-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzamide
CID 41235892
N-(3-chlorophenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-ethoxybenzamide
CID 40505455
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-ethoxyphenyl)-3,4,5-trimethoxybenzamide
CID 43954733
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-2-phenoxyacetamide
CID 2910351

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-ethoxyphenyl)-2-(3-methylphenyl)acetamide?
The IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-ethoxyphenyl)-2-(3-methylphenyl)acetamide (CID 16798410) is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-ethoxyphenyl)-2-(3-methylphenyl)acetamide.
What is the SMILES notation for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-ethoxyphenyl)-2-(3-methylphenyl)acetamide?
The canonical SMILES for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-ethoxyphenyl)-2-(3-methylphenyl)acetamide is CCOc1ccc(N(C(=O)Cc2cccc(C)c2)C2C=CS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-ethoxyphenyl)-2-(3-methylphenyl)acetamide?
The InChIKey is AYIKJBOKRKXDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-3-26-20-9-7-18(8-10-20)22(19-11-12-27(24,25)15-19)21(23)14-17-6-4-5-16(2)13-17/h4-13,19H,3,14-15H2,1-2H3.
What are the key properties of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-ethoxyphenyl)-2-(3-methylphenyl)acetamide?
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-ethoxyphenyl)-2-(3-methylphenyl)acetamide has a molecular weight of 385.49 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-ethoxyphenyl)-2-(3-methylphenyl)acetamide is sourced from PubChem (CID 16798410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).