2-ethyl-3-oxo-N-(thiophen-2-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide

C17H18N2O2S — CID 53147546

IUPAC2-ethyl-3-oxo-N-(thiophen-2-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide
SMILESCCN1C(=O)Cc2ccccc2C1C(=O)NCc1cccs1
InChIInChI=1S/C17H18N2O2S/c1-2-19-15(20)10-12-6-3-4-8-14(12)16(19)17(21)18-11-13-7-5-9-22-13/h3-9,16H,2,10-11H2,1H3,(H,18,21)
InChIKeySPJHKPARUICQBE-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.51
Rot. Bonds4

About 2-ethyl-3-oxo-N-(thiophen-2-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide

2-ethyl-3-oxo-N-(thiophen-2-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide (PubChem CID 53147546) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-ethyl-3-oxo-N-(thiophen-2-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide.

Molecular Properties

Compound Name2-ethyl-3-oxo-N-(thiophen-2-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide
PubChem CID53147546
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name2-ethyl-3-oxo-N-(thiophen-2-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide
SMILESCCN1C(=O)Cc2ccccc2C1C(=O)NCc1cccs1
InChIInChI=1S/C17H18N2O2S/c1-2-19-15(20)10-12-6-3-4-8-14(12)16(19)17(21)18-11-13-7-5-9-22-13/h3-9,16H,2,10-11H2,1H3,(H,18,21)
InChIKeySPJHKPARUICQBE-UHFFFAOYSA-N
XLogP2.51
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-oxo-N-(thiophen-2-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide?
The IUPAC name of 2-ethyl-3-oxo-N-(thiophen-2-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide (CID 53147546) is 2-ethyl-3-oxo-N-(thiophen-2-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide.
What is the SMILES notation for 2-ethyl-3-oxo-N-(thiophen-2-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide?
The canonical SMILES for 2-ethyl-3-oxo-N-(thiophen-2-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide is CCN1C(=O)Cc2ccccc2C1C(=O)NCc1cccs1.
What is the InChIKey of 2-ethyl-3-oxo-N-(thiophen-2-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide?
The InChIKey is SPJHKPARUICQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-2-19-15(20)10-12-6-3-4-8-14(12)16(19)17(21)18-11-13-7-5-9-22-13/h3-9,16H,2,10-11H2,1H3,(H,18,21).
What are the key properties of 2-ethyl-3-oxo-N-(thiophen-2-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide?
2-ethyl-3-oxo-N-(thiophen-2-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide has a molecular weight of 314.41 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-oxo-N-(thiophen-2-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide is sourced from PubChem (CID 53147546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).