[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate

C18H21NO5S — CID 2563334

IUPAC[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
SMILESCOc1ccc(CCNC(=O)COC(=O)c2ccc(C)s2)cc1OC
InChIInChI=1S/C18H21NO5S/c1-12-4-7-16(25-12)18(21)24-11-17(20)19-9-8-13-5-6-14(22-2)15(10-13)23-3/h4-7,10H,8-9,11H2,1-3H3,(H,19,20)
InChIKeyDDWNHYWJSGJQGM-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.59
Rot. Bonds8

About [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate

[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate (PubChem CID 2563334) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
PubChem CID2563334
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Name[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
SMILESCOc1ccc(CCNC(=O)COC(=O)c2ccc(C)s2)cc1OC
InChIInChI=1S/C18H21NO5S/c1-12-4-7-16(25-12)18(21)24-11-17(20)19-9-8-13-5-6-14(22-2)15(10-13)23-3/h4-7,10H,8-9,11H2,1-3H3,(H,19,20)
InChIKeyDDWNHYWJSGJQGM-UHFFFAOYSA-N
XLogP2.59
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The IUPAC name of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate (CID 2563334) is [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The canonical SMILES for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate is COc1ccc(CCNC(=O)COC(=O)c2ccc(C)s2)cc1OC.
What is the InChIKey of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The InChIKey is DDWNHYWJSGJQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-12-4-7-16(25-12)18(21)24-11-17(20)19-9-8-13-5-6-14(22-2)15(10-13)23-3/h4-7,10H,8-9,11H2,1-3H3,(H,19,20).
What are the key properties of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate?
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate has a molecular weight of 363.44 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 2563334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).