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

C18H21NO5S — CID 2502549

IUPAC[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCOc1ccc(CCNC(=O)COC(=O)c2sccc2C)cc1OC
InChIInChI=1S/C18H21NO5S/c1-12-7-9-25-17(12)18(21)24-11-16(20)19-8-6-13-4-5-14(22-2)15(10-13)23-3/h4-5,7,9-10H,6,8,11H2,1-3H3,(H,19,20)
InChIKeyBCDJXEPAIFLEOC-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.59
Rot. Bonds8

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

[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate (PubChem CID 2502549) 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] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
PubChem CID2502549
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Name[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCOc1ccc(CCNC(=O)COC(=O)c2sccc2C)cc1OC
InChIInChI=1S/C18H21NO5S/c1-12-7-9-25-17(12)18(21)24-11-16(20)19-8-6-13-4-5-14(22-2)15(10-13)23-3/h4-5,7,9-10H,6,8,11H2,1-3H3,(H,19,20)
InChIKeyBCDJXEPAIFLEOC-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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Related Compounds

[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835566
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-ethylbenzoate
CID 2607192
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 18151669
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] pyridine-3-carboxylate
CID 9413378
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2556389
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7418949
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide
CID 28942362
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518969
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4,6-dimethyl-1H-indole-2-carboxylate
CID 43036110
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(2,4-dimethylphenoxy)acetate
CID 7815174
[2-[(4-bromophenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 71820606
[2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] thiophene-2-carboxylate
CID 9199439

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate (CID 2502549) is [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate is COc1ccc(CCNC(=O)COC(=O)c2sccc2C)cc1OC.
What is the InChIKey of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The InChIKey is BCDJXEPAIFLEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-12-7-9-25-17(12)18(21)24-11-16(20)19-8-6-13-4-5-14(22-2)15(10-13)23-3/h4-5,7,9-10H,6,8,11H2,1-3H3,(H,19,20).
What are the key properties of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-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] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 2502549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).