N-benzyl-N,2-dimethyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C23H22N2O2S — CID 6621256

IUPACN-benzyl-N,2-dimethyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN(Cc1ccccc1)C(=O)C1c2ccccc2C(=O)N(C)C1c1cccs1
InChIInChI=1S/C23H22N2O2S/c1-24(15-16-9-4-3-5-10-16)23(27)20-17-11-6-7-12-18(17)22(26)25(2)21(20)19-13-8-14-28-19/h3-14,20-21H,15H2,1-2H3
InChIKeyXWUNCPFAURVNDI-UHFFFAOYSA-N
MW390.51 g/mol
LogP4.32
Rot. Bonds4

About N-benzyl-N,2-dimethyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

N-benzyl-N,2-dimethyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 6621256) has the molecular formula C23H22N2O2S and a molecular weight of 390.51 g/mol. Its IUPAC name is N-benzyl-N,2-dimethyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-N,2-dimethyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID6621256
Molecular FormulaC23H22N2O2S
Molecular Weight390.51 g/mol
Exact Mass390.14
IUPAC NameN-benzyl-N,2-dimethyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN(Cc1ccccc1)C(=O)C1c2ccccc2C(=O)N(C)C1c1cccs1
InChIInChI=1S/C23H22N2O2S/c1-24(15-16-9-4-3-5-10-16)23(27)20-17-11-6-7-12-18(17)22(26)25(2)21(20)19-13-8-14-28-19/h3-14,20-21H,15H2,1-2H3
InChIKeyXWUNCPFAURVNDI-UHFFFAOYSA-N
XLogP4.32
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N,2-dimethyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-benzyl-N,2-dimethyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 6621256) is N-benzyl-N,2-dimethyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-benzyl-N,2-dimethyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-benzyl-N,2-dimethyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is CN(Cc1ccccc1)C(=O)C1c2ccccc2C(=O)N(C)C1c1cccs1.
What is the InChIKey of N-benzyl-N,2-dimethyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is XWUNCPFAURVNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2S/c1-24(15-16-9-4-3-5-10-16)23(27)20-17-11-6-7-12-18(17)22(26)25(2)21(20)19-13-8-14-28-19/h3-14,20-21H,15H2,1-2H3.
What are the key properties of N-benzyl-N,2-dimethyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
N-benzyl-N,2-dimethyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 390.51 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N,2-dimethyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 6621256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).