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

C20H21NO6S — CID 40506019

IUPACN-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N(c2ccc(OC)cc2OC)[C@H]2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C20H21NO6S/c1-25-16-6-4-14(5-7-16)20(22)21(15-10-11-28(23,24)13-15)18-9-8-17(26-2)12-19(18)27-3/h4-12,15H,13H2,1-3H3/t15-/m0/s1
InChIKeyDEMCJNJMGZLFGN-HNNXBMFYSA-N
MW403.46 g/mol
LogP2.67
Rot. Bonds6

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

N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-methoxybenzamide (PubChem CID 40506019) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-methoxybenzamide
PubChem CID40506019
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC NameN-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N(c2ccc(OC)cc2OC)[C@H]2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C20H21NO6S/c1-25-16-6-4-14(5-7-16)20(22)21(15-10-11-28(23,24)13-15)18-9-8-17(26-2)12-19(18)27-3/h4-12,15H,13H2,1-3H3/t15-/m0/s1
InChIKeyDEMCJNJMGZLFGN-HNNXBMFYSA-N
XLogP2.67
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,4-dimethoxyphenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3,5-dimethoxybenzamide
CID 41235963
N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-fluorobenzamide
CID 40506015
N-(2,4-dimethoxyphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-methoxybenzamide
CID 3243235
N-(2,4-dimethoxyphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,6-difluorobenzamide
CID 43954807
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]butanamide
CID 40505998
N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-methoxybenzamide
CID 18888026
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-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenylpropanamide
CID 7486837
(2S)-N-(2,4-dimethoxyphenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-phenoxypropanamide
CID 40505996
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-fluorophenyl)-4-methoxybenzamide
CID 40505748

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-methoxybenzamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-methoxybenzamide (CID 40506019) is N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-methoxybenzamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-methoxybenzamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-methoxybenzamide is COc1ccc(C(=O)N(c2ccc(OC)cc2OC)[C@H]2C=CS(=O)(=O)C2)cc1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-methoxybenzamide?
The InChIKey is DEMCJNJMGZLFGN-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21NO6S/c1-25-16-6-4-14(5-7-16)20(22)21(15-10-11-28(23,24)13-15)18-9-8-17(26-2)12-19(18)27-3/h4-12,15H,13H2,1-3H3/t15-/m0/s1.
What are the key properties of N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-methoxybenzamide?
N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-methoxybenzamide has a molecular weight of 403.46 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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]-4-methoxybenzamide is sourced from PubChem (CID 40506019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).