[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate

C20H19NO7S — CID 8551090

IUPAC[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
SMILESCOc1ccc(SCC(=O)OCC(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1
InChIInChI=1S/C20H19NO7S/c1-12(22)15-7-17-18(28-11-27-17)8-16(15)21-19(23)9-26-20(24)10-29-14-5-3-13(25-2)4-6-14/h3-8H,9-11H2,1-2H3,(H,21,23)
InChIKeyCFFUAMKHHPBLLB-UHFFFAOYSA-N
MW417.44 g/mol
LogP2.90
Rot. Bonds8

About [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate

[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate (PubChem CID 8551090) has the molecular formula C20H19NO7S and a molecular weight of 417.44 g/mol. Its IUPAC name is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
PubChem CID8551090
Molecular FormulaC20H19NO7S
Molecular Weight417.44 g/mol
Exact Mass417.09
IUPAC Name[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
SMILESCOc1ccc(SCC(=O)OCC(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1
InChIInChI=1S/C20H19NO7S/c1-12(22)15-7-17-18(28-11-27-17)8-16(15)21-19(23)9-26-20(24)10-29-14-5-3-13(25-2)4-6-14/h3-8H,9-11H2,1-2H3,(H,21,23)
InChIKeyCFFUAMKHHPBLLB-UHFFFAOYSA-N
XLogP2.90
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8549068
(3S)-3-acetamido-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanamide
CID 29418139
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655879
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8613319
[2-(2-acetylanilino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 8642247
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2,5-dimethoxyphenyl)acetamide
CID 146380030
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7401505
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate
CID 8536503
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 2196705
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8548137
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8548083
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate
CID 2497046

Frequently Asked Questions

What is the IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate?
The IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate (CID 8551090) is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate.
What is the SMILES notation for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate?
The canonical SMILES for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate is COc1ccc(SCC(=O)OCC(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1.
What is the InChIKey of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate?
The InChIKey is CFFUAMKHHPBLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO7S/c1-12(22)15-7-17-18(28-11-27-17)8-16(15)21-19(23)9-26-20(24)10-29-14-5-3-13(25-2)4-6-14/h3-8H,9-11H2,1-2H3,(H,21,23).
What are the key properties of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate?
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate has a molecular weight of 417.44 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate is sourced from PubChem (CID 8551090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).