[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate

C20H23NO7S — CID 7626414

IUPAC[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
SMILESCOc1cc(C(=O)NCC(=O)OCC(=O)c2cc(C)sc2C)cc(OC)c1OC
InChIInChI=1S/C20H23NO7S/c1-11-6-14(12(2)29-11)15(22)10-28-18(23)9-21-20(24)13-7-16(25-3)19(27-5)17(8-13)26-4/h6-8H,9-10H2,1-5H3,(H,21,24)
InChIKeyDTNMYYOIZJOBTB-UHFFFAOYSA-N
MW421.47 g/mol
LogP2.55
Rot. Bonds9

About [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate

[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate (PubChem CID 7626414) has the molecular formula C20H23NO7S and a molecular weight of 421.47 g/mol. Its IUPAC name is [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
PubChem CID7626414
Molecular FormulaC20H23NO7S
Molecular Weight421.47 g/mol
Exact Mass421.12
IUPAC Name[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
SMILESCOc1cc(C(=O)NCC(=O)OCC(=O)c2cc(C)sc2C)cc(OC)c1OC
InChIInChI=1S/C20H23NO7S/c1-11-6-14(12(2)29-11)15(22)10-28-18(23)9-21-20(24)13-7-16(25-3)19(27-5)17(8-13)26-4/h6-8H,9-10H2,1-5H3,(H,21,24)
InChIKeyDTNMYYOIZJOBTB-UHFFFAOYSA-N
XLogP2.55
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate with MolForge

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Related Compounds

[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 7629034
(3,3-dimethyl-2-oxobutyl) 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 40589265
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 2998346
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 55320187
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 4789782
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 7899329
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 7899328
2-propan-2-yloxyethyl 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 55356834
[2-(4-chloroanilino)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 3623294
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 5175769
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 7899367
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 7899372

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate?
The IUPAC name of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate (CID 7626414) is [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate.
What is the SMILES notation for [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate?
The canonical SMILES for [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate is COc1cc(C(=O)NCC(=O)OCC(=O)c2cc(C)sc2C)cc(OC)c1OC.
What is the InChIKey of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate?
The InChIKey is DTNMYYOIZJOBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO7S/c1-11-6-14(12(2)29-11)15(22)10-28-18(23)9-21-20(24)13-7-16(25-3)19(27-5)17(8-13)26-4/h6-8H,9-10H2,1-5H3,(H,21,24).
What are the key properties of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate?
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate has a molecular weight of 421.47 g/mol, XLogP of 2.55, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate is sourced from PubChem (CID 7626414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).