[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-methylthiophene-2-carboxylate

C17H17NO3S — CID 2373980

IUPAC[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C17H17NO3S/c1-12-7-9-22-16(12)17(20)21-11-15(19)18-8-6-13-4-2-3-5-14(13)10-18/h2-5,7,9H,6,8,10-11H2,1H3
InChIKeyMXPIWHHBZZVFGF-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.80
Rot. Bonds3

About [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-methylthiophene-2-carboxylate

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-methylthiophene-2-carboxylate (PubChem CID 2373980) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-methylthiophene-2-carboxylate
PubChem CID2373980
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C17H17NO3S/c1-12-7-9-22-16(12)17(20)21-11-15(19)18-8-6-13-4-2-3-5-14(13)10-18/h2-5,7,9H,6,8,10-11H2,1H3
InChIKeyMXPIWHHBZZVFGF-UHFFFAOYSA-N
XLogP2.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-methylthiophene-2-carboxylate (CID 2373980) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-methylthiophene-2-carboxylate is Cc1ccsc1C(=O)OCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The InChIKey is MXPIWHHBZZVFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-12-7-9-22-16(12)17(20)21-11-15(19)18-8-6-13-4-2-3-5-14(13)10-18/h2-5,7,9H,6,8,10-11H2,1H3.
What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-methylthiophene-2-carboxylate has a molecular weight of 315.39 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 2373980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).