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[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate

C20H23NO4S — CID 55523858

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate
SMILESCCc1sc(C(=O)OC(C)C(=O)NC2CCOc3ccccc32)cc1C
InChIInChI=1S/C20H23NO4S/c1-4-17-12(2)11-18(26-17)20(23)25-13(3)19(22)21-15-9-10-24-16-8-6-5-7-14(15)16/h5-8,11,13,15H,4,9-10H2,1-3H3,(H,21,22)
InChIKeyFFELNAUJMUAEDD-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.80
Rot. Bonds5

About [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate

[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate (PubChem CID 55523858) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate
PubChem CID55523858
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate
SMILESCCc1sc(C(=O)OC(C)C(=O)NC2CCOc3ccccc32)cc1C
InChIInChI=1S/C20H23NO4S/c1-4-17-12(2)11-18(26-17)20(23)25-13(3)19(22)21-15-9-10-24-16-8-6-5-7-14(15)16/h5-8,11,13,15H,4,9-10H2,1-3H3,(H,21,22)
InChIKeyFFELNAUJMUAEDD-UHFFFAOYSA-N
XLogP3.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate?
The IUPAC name of [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate (CID 55523858) is [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate.
What is the SMILES notation for [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate?
The canonical SMILES for [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate is CCc1sc(C(=O)OC(C)C(=O)NC2CCOc3ccccc32)cc1C.
What is the InChIKey of [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate?
The InChIKey is FFELNAUJMUAEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-4-17-12(2)11-18(26-17)20(23)25-13(3)19(22)21-15-9-10-24-16-8-6-5-7-14(15)16/h5-8,11,13,15H,4,9-10H2,1-3H3,(H,21,22).
What are the key properties of [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate?
[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate has a molecular weight of 373.47 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 55523858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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