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

C19H21NO4S — CID 46608033

IUPAC[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate
SMILESCCc1sc(C(=O)OCC(=O)NC2CCOc3ccccc32)cc1C
InChIInChI=1S/C19H21NO4S/c1-3-16-12(2)10-17(25-16)19(22)24-11-18(21)20-14-8-9-23-15-7-5-4-6-13(14)15/h4-7,10,14H,3,8-9,11H2,1-2H3,(H,20,21)
InChIKeyLXTSBHVCMNYHIY-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.42
Rot. Bonds5

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

[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate (PubChem CID 46608033) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate
PubChem CID46608033
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate
SMILESCCc1sc(C(=O)OCC(=O)NC2CCOc3ccccc32)cc1C
InChIInChI=1S/C19H21NO4S/c1-3-16-12(2)10-17(25-16)19(22)24-11-18(21)20-14-8-9-23-15-7-5-4-6-13(14)15/h4-7,10,14H,3,8-9,11H2,1-2H3,(H,20,21)
InChIKeyLXTSBHVCMNYHIY-UHFFFAOYSA-N
XLogP3.42
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 55523858
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 46607879
[2-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 34430971
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 46609348
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate
CID 46607391
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-acetamidobenzoate
CID 17397287
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 46684051
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2,4-difluorobenzoate
CID 46828809
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate
CID 46608510
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 46670947
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-amino-3-chlorobenzoate
CID 24531312
ethyl 2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoacetate
CID 62365066

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate?
The IUPAC name of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate (CID 46608033) is [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate?
The canonical SMILES for [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate is CCc1sc(C(=O)OCC(=O)NC2CCOc3ccccc32)cc1C.
What is the InChIKey of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate?
The InChIKey is LXTSBHVCMNYHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-3-16-12(2)10-17(25-16)19(22)24-11-18(21)20-14-8-9-23-15-7-5-4-6-13(14)15/h4-7,10,14H,3,8-9,11H2,1-2H3,(H,20,21).
What are the key properties of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate?
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate has a molecular weight of 359.45 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 46608033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).