N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenylpropanamide

C21H23NO5S — CID 7486837

IUPACN-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenylpropanamide
SMILESCOc1ccc(N(C(=O)CCc2ccccc2)[C@H]2C=CS(=O)(=O)C2)c(OC)c1
InChIInChI=1S/C21H23NO5S/c1-26-18-9-10-19(20(14-18)27-2)22(17-12-13-28(24,25)15-17)21(23)11-8-16-6-4-3-5-7-16/h3-7,9-10,12-14,17H,8,11,15H2,1-2H3/t17-/m0/s1
InChIKeyCODUGBSXUIMNAF-KRWDZBQOSA-N
MW401.48 g/mol
LogP2.98
Rot. Bonds7

About N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenylpropanamide

N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenylpropanamide (PubChem CID 7486837) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenylpropanamide
PubChem CID7486837
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC NameN-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenylpropanamide
SMILESCOc1ccc(N(C(=O)CCc2ccccc2)[C@H]2C=CS(=O)(=O)C2)c(OC)c1
InChIInChI=1S/C21H23NO5S/c1-26-18-9-10-19(20(14-18)27-2)22(17-12-13-28(24,25)15-17)21(23)11-8-16-6-4-3-5-7-16/h3-7,9-10,12-14,17H,8,11,15H2,1-2H3/t17-/m0/s1
InChIKeyCODUGBSXUIMNAF-KRWDZBQOSA-N
XLogP2.98
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]butanamide
CID 40505998
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 40505774
N-(2,4-dimethoxyphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-methoxybenzamide
CID 3243235
N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-methoxybenzamide
CID 40506019
(2S)-N-(2,4-dimethoxyphenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-phenoxypropanamide
CID 40505996
N-(2,4-dimethoxyphenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3,5-dimethoxybenzamide
CID 41235963
N-(2,4-dimethoxyphenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]cyclopentanecarboxamide
CID 7118398
N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-fluorobenzamide
CID 40506015
2-chloro-N-(2,4-dimethoxyphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-fluorobenzamide
CID 43954808
2-chloro-N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-6-fluorobenzamide
CID 41235956
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methoxyphenyl)-2-phenoxyacetamide
CID 3242490
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-2-(3-methylphenyl)acetamide
CID 51400340

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenylpropanamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenylpropanamide (CID 7486837) is N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenylpropanamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenylpropanamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenylpropanamide is COc1ccc(N(C(=O)CCc2ccccc2)[C@H]2C=CS(=O)(=O)C2)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenylpropanamide?
The InChIKey is CODUGBSXUIMNAF-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-26-18-9-10-19(20(14-18)27-2)22(17-12-13-28(24,25)15-17)21(23)11-8-16-6-4-3-5-7-16/h3-7,9-10,12-14,17H,8,11,15H2,1-2H3/t17-/m0/s1.
What are the key properties of N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenylpropanamide?
N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenylpropanamide has a molecular weight of 401.48 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenylpropanamide is sourced from PubChem (CID 7486837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).