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

C21H22ClNO5S — CID 20881920

IUPACN-(3-chloro-4-methylphenyl)-2-(3,4-dimethoxyphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide
SMILESCOc1ccc(CC(=O)N(c2ccc(C)c(Cl)c2)C2C=CS(=O)(=O)C2)cc1OC
InChIInChI=1S/C21H22ClNO5S/c1-14-4-6-16(12-18(14)22)23(17-8-9-29(25,26)13-17)21(24)11-15-5-7-19(27-2)20(10-15)28-3/h4-10,12,17H,11,13H2,1-3H3
InChIKeyWGCQHNSAPPHPSU-UHFFFAOYSA-N
MW435.93 g/mol
LogP3.55
Rot. Bonds6

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

N-(3-chloro-4-methylphenyl)-2-(3,4-dimethoxyphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide (PubChem CID 20881920) has the molecular formula C21H22ClNO5S and a molecular weight of 435.93 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-(3,4-dimethoxyphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-(3,4-dimethoxyphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide
PubChem CID20881920
Molecular FormulaC21H22ClNO5S
Molecular Weight435.93 g/mol
Exact Mass435.09
IUPAC NameN-(3-chloro-4-methylphenyl)-2-(3,4-dimethoxyphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide
SMILESCOc1ccc(CC(=O)N(c2ccc(C)c(Cl)c2)C2C=CS(=O)(=O)C2)cc1OC
InChIInChI=1S/C21H22ClNO5S/c1-14-4-6-16(12-18(14)22)23(17-8-9-29(25,26)13-17)21(24)11-15-5-7-19(27-2)20(10-15)28-3/h4-10,12,17H,11,13H2,1-3H3
InChIKeyWGCQHNSAPPHPSU-UHFFFAOYSA-N
XLogP3.55
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide
CID 51711480
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N,2-bis(4-methoxyphenyl)acetamide
CID 20881985
N-(3-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-methoxyphenyl)acetamide
CID 40505436
N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-methoxybenzamide
CID 18888026
N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide
CID 5164890
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-ethoxyphenyl)-2-(3-methylphenyl)acetamide
CID 16798410
N-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]propanamide
CID 40505382
N-(4-chlorophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3,4-dimethylbenzamide
CID 2981379
N-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)acetamide
CID 41061266
2-(4-chlorophenoxy)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methoxyphenyl)acetamide
CID 16798429
N-(3,4-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide
CID 6556149
N-(3,4-dimethylphenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]cyclopropanecarboxamide
CID 51400330

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-(3,4-dimethoxyphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-(3,4-dimethoxyphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide (CID 20881920) is N-(3-chloro-4-methylphenyl)-2-(3,4-dimethoxyphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-(3,4-dimethoxyphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-(3,4-dimethoxyphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide is COc1ccc(CC(=O)N(c2ccc(C)c(Cl)c2)C2C=CS(=O)(=O)C2)cc1OC.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-(3,4-dimethoxyphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide?
The InChIKey is WGCQHNSAPPHPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO5S/c1-14-4-6-16(12-18(14)22)23(17-8-9-29(25,26)13-17)21(24)11-15-5-7-19(27-2)20(10-15)28-3/h4-10,12,17H,11,13H2,1-3H3.
What are the key properties of N-(3-chloro-4-methylphenyl)-2-(3,4-dimethoxyphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide?
N-(3-chloro-4-methylphenyl)-2-(3,4-dimethoxyphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide has a molecular weight of 435.93 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-(3,4-dimethoxyphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide is sourced from PubChem (CID 20881920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).