N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-ethoxyphenyl)-3,4,5-trimethoxybenzamide

C22H25NO7S — CID 43954733

IUPACN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-ethoxyphenyl)-3,4,5-trimethoxybenzamide
SMILESCCOc1ccc(N(C(=O)c2cc(OC)c(OC)c(OC)c2)C2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C22H25NO7S/c1-5-30-18-8-6-16(7-9-18)23(17-10-11-31(25,26)14-17)22(24)15-12-19(27-2)21(29-4)20(13-15)28-3/h6-13,17H,5,14H2,1-4H3
InChIKeyKMCXRNOQWULTHL-UHFFFAOYSA-N
MW447.51 g/mol
LogP3.07
Rot. Bonds8

About N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-ethoxyphenyl)-3,4,5-trimethoxybenzamide

N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-ethoxyphenyl)-3,4,5-trimethoxybenzamide (PubChem CID 43954733) has the molecular formula C22H25NO7S and a molecular weight of 447.51 g/mol. Its IUPAC name is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-ethoxyphenyl)-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-ethoxyphenyl)-3,4,5-trimethoxybenzamide
PubChem CID43954733
Molecular FormulaC22H25NO7S
Molecular Weight447.51 g/mol
Exact Mass447.14
IUPAC NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-ethoxyphenyl)-3,4,5-trimethoxybenzamide
SMILESCCOc1ccc(N(C(=O)c2cc(OC)c(OC)c(OC)c2)C2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C22H25NO7S/c1-5-30-18-8-6-16(7-9-18)23(17-10-11-31(25,26)14-17)22(24)15-12-19(27-2)21(29-4)20(13-15)28-3/h6-13,17H,5,14H2,1-4H3
InChIKeyKMCXRNOQWULTHL-UHFFFAOYSA-N
XLogP3.07
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzamide
CID 2222051
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3,4,5-trimethoxy-N-(4-propan-2-ylphenyl)benzamide
CID 27532616
4-bromo-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzamide
CID 41235892
3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-ethoxyphenyl)benzamide
CID 43954723
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3,4,5-triethoxy-N-(4-fluorophenyl)benzamide
CID 43954783
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3,4,5-triethoxy-N-(4-fluorophenyl)benzamide
CID 41235915
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)-2-methylbenzamide
CID 40505568
N-(3-chlorophenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-ethoxybenzamide
CID 40505455
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)-2,6-difluorobenzamide
CID 40505584
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)-3,5-dimethoxybenzamide
CID 43954781
3-bromo-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)benzamide
CID 41235923
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-fluoro-N-(4-methoxyphenyl)benzamide
CID 1218193

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-ethoxyphenyl)-3,4,5-trimethoxybenzamide?
The IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-ethoxyphenyl)-3,4,5-trimethoxybenzamide (CID 43954733) is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-ethoxyphenyl)-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-ethoxyphenyl)-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-ethoxyphenyl)-3,4,5-trimethoxybenzamide is CCOc1ccc(N(C(=O)c2cc(OC)c(OC)c(OC)c2)C2C=CS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-ethoxyphenyl)-3,4,5-trimethoxybenzamide?
The InChIKey is KMCXRNOQWULTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO7S/c1-5-30-18-8-6-16(7-9-18)23(17-10-11-31(25,26)14-17)22(24)15-12-19(27-2)21(29-4)20(13-15)28-3/h6-13,17H,5,14H2,1-4H3.
What are the key properties of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-ethoxyphenyl)-3,4,5-trimethoxybenzamide?
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-ethoxyphenyl)-3,4,5-trimethoxybenzamide has a molecular weight of 447.51 g/mol, XLogP of 3.07, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-ethoxyphenyl)-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 43954733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).