[1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl] thiophene-2-carboxylate

C18H21NO5S — CID 3220261

IUPAC[1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl] thiophene-2-carboxylate
SMILESCOc1ccc(CCNC(=O)C(C)OC(=O)c2cccs2)cc1OC
InChIInChI=1S/C18H21NO5S/c1-12(24-18(21)16-5-4-10-25-16)17(20)19-9-8-13-6-7-14(22-2)15(11-13)23-3/h4-7,10-12H,8-9H2,1-3H3,(H,19,20)
InChIKeyGPVHXEZTDJVFJD-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.67
Rot. Bonds8

About [1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl] thiophene-2-carboxylate

[1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl] thiophene-2-carboxylate (PubChem CID 3220261) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is [1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl] thiophene-2-carboxylate
PubChem CID3220261
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Name[1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl] thiophene-2-carboxylate
SMILESCOc1ccc(CCNC(=O)C(C)OC(=O)c2cccs2)cc1OC
InChIInChI=1S/C18H21NO5S/c1-12(24-18(21)16-5-4-10-25-16)17(20)19-9-8-13-6-7-14(22-2)15(11-13)23-3/h4-7,10-12H,8-9H2,1-3H3,(H,19,20)
InChIKeyGPVHXEZTDJVFJD-UHFFFAOYSA-N
XLogP2.67
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 ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl] thiophene-2-carboxylate?
The IUPAC name of [1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl] thiophene-2-carboxylate (CID 3220261) is [1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl] thiophene-2-carboxylate.
What is the SMILES notation for [1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl] thiophene-2-carboxylate?
The canonical SMILES for [1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl] thiophene-2-carboxylate is COc1ccc(CCNC(=O)C(C)OC(=O)c2cccs2)cc1OC.
What is the InChIKey of [1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl] thiophene-2-carboxylate?
The InChIKey is GPVHXEZTDJVFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-12(24-18(21)16-5-4-10-25-16)17(20)19-9-8-13-6-7-14(22-2)15(11-13)23-3/h4-7,10-12H,8-9H2,1-3H3,(H,19,20).
What are the key properties of [1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl] thiophene-2-carboxylate?
[1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl] thiophene-2-carboxylate has a molecular weight of 363.44 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl] thiophene-2-carboxylate is sourced from PubChem (CID 3220261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).