N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxamide

C16H16N2O2S — CID 2440629

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxamide
SMILESO=C(NCC(=O)N1CCc2ccccc2C1)c1cccs1
InChIInChI=1S/C16H16N2O2S/c19-15(10-17-16(20)14-6-3-9-21-14)18-8-7-12-4-1-2-5-13(12)11-18/h1-6,9H,7-8,10-11H2,(H,17,20)
InChIKeyQRRTWMIRSLXRRW-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.06
Rot. Bonds3

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 2440629) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxamide
PubChem CID2440629
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxamide
SMILESO=C(NCC(=O)N1CCc2ccccc2C1)c1cccs1
InChIInChI=1S/C16H16N2O2S/c19-15(10-17-16(20)14-6-3-9-21-14)18-8-7-12-4-1-2-5-13(12)11-18/h1-6,9H,7-8,10-11H2,(H,17,20)
InChIKeyQRRTWMIRSLXRRW-UHFFFAOYSA-N
XLogP2.06
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxamide (CID 2440629) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxamide is O=C(NCC(=O)N1CCc2ccccc2C1)c1cccs1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is QRRTWMIRSLXRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c19-15(10-17-16(20)14-6-3-9-21-14)18-8-7-12-4-1-2-5-13(12)11-18/h1-6,9H,7-8,10-11H2,(H,17,20).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 300.38 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 2440629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).