[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate

C16H15NO5S — CID 2386764

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H15NO5S/c1-10-4-5-23-15(10)16(19)20-8-14(18)17-7-11-2-3-12-13(6-11)22-9-21-12/h2-6H,7-9H2,1H3,(H,17,18)
InChIKeyDDIYWTGSGOCQNP-UHFFFAOYSA-N
MW333.37 g/mol
LogP2.26
Rot. Bonds5

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate (PubChem CID 2386764) has the molecular formula C16H15NO5S and a molecular weight of 333.37 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
PubChem CID2386764
Molecular FormulaC16H15NO5S
Molecular Weight333.37 g/mol
Exact Mass333.07
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H15NO5S/c1-10-4-5-23-15(10)16(19)20-8-14(18)17-7-11-2-3-12-13(6-11)22-9-21-12/h2-6H,7-9H2,1H3,(H,17,18)
InChIKeyDDIYWTGSGOCQNP-UHFFFAOYSA-N
XLogP2.26
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,4-diethoxyphenyl)ethyl]thiophene-2-carboxamide
CID 728907
N-Benzo[1,3]dioxol-5-ylmethyl-3-thiophen-2-yl-acrylamide
CID 784454
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[(4-methoxybenzoyl)amino]acetate
CID 2363992
Thiophene-2-carboxylic acid 1-[2-(3,4-dimethoxy-phenyl)-ethylcarbamoyl]-ethyl ester
CID 3220261
Methyl 3-(3,4-dimethoxyphenyl)-3-[(2-thienylcarbonyl)amino]propanoate
CID 3382837
[2-[2-(3,4-Dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 4438642
N-[1-(3,4-diethoxyphenyl)ethyl]-2-thiophenecarboxamide
CID 5013707
[4-(1,3-Benzodioxol-5-ylmethyl)piperazino](2-thienyl)methanone
CID 670283
N-[(1E)-1-(1,3-benzodioxol-5-yl)-3-(morpholin-4-yl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
CID 1910647
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-thienyl)acetamide
CID 2970888
N-[1-(1,3-benzodioxol-5-yl)ethyl]-5-methyl-2-thiophenecarboxamide
CID 4243180
N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-2-thiophenecarboxamide
CID 2811304

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate (CID 2386764) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate is Cc1ccsc1C(=O)OCC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The InChIKey is DDIYWTGSGOCQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5S/c1-10-4-5-23-15(10)16(19)20-8-14(18)17-7-11-2-3-12-13(6-11)22-9-21-12/h2-6H,7-9H2,1H3,(H,17,18).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate has a molecular weight of 333.37 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 2386764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).