[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

C16H15NO5S — CID 9201305

IUPAC[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCN(Cc1ccsc1)C(=O)COC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H15NO5S/c1-17(7-11-4-5-23-9-11)15(18)8-20-16(19)12-2-3-13-14(6-12)22-10-21-13/h2-6,9H,7-8,10H2,1H3
InChIKeyHXWRRCGSWPHBED-UHFFFAOYSA-N
MW333.37 g/mol
LogP2.29
Rot. Bonds5

About [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 9201305) has the molecular formula C16H15NO5S and a molecular weight of 333.37 g/mol. Its IUPAC name is [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
PubChem CID9201305
Molecular FormulaC16H15NO5S
Molecular Weight333.37 g/mol
Exact Mass333.07
IUPAC Name[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCN(Cc1ccsc1)C(=O)COC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H15NO5S/c1-17(7-11-4-5-23-9-11)15(18)8-20-16(19)12-2-3-13-14(6-12)22-10-21-13/h2-6,9H,7-8,10H2,1H3
InChIKeyHXWRRCGSWPHBED-UHFFFAOYSA-N
XLogP2.29
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 8574101
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 9200491
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 35152215
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8808478
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 35304587
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 30473677
(2R)-2-(1,3-benzodioxol-5-yloxy)-N-methyl-N-(thiophen-3-ylmethyl)propanamide
CID 95209370
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 9011190
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-methylacetamide
CID 60656747
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 55397033
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 18203756
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 9199747

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (CID 9201305) is [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is CN(Cc1ccsc1)C(=O)COC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is HXWRRCGSWPHBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5S/c1-17(7-11-4-5-23-9-11)15(18)8-20-16(19)12-2-3-13-14(6-12)22-10-21-13/h2-6,9H,7-8,10H2,1H3.
What are the key properties of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 333.37 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 9201305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).