N-[(4-ethylphenyl)methyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C27H30N2O2S — CID 67369121

IUPACN-[(4-ethylphenyl)methyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCc1ccc(CNC(=O)C2c3ccccc3C(=O)N(CC(C)C)C2c2cccs2)cc1
InChIInChI=1S/C27H30N2O2S/c1-4-19-11-13-20(14-12-19)16-28-26(30)24-21-8-5-6-9-22(21)27(31)29(17-18(2)3)25(24)23-10-7-15-32-23/h5-15,18,24-25H,4,16-17H2,1-3H3,(H,28,30)
InChIKeyQVRSATUCSQJDBZ-UHFFFAOYSA-N
MW446.62 g/mol
LogP5.56
Rot. Bonds7

About N-[(4-ethylphenyl)methyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

N-[(4-ethylphenyl)methyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 67369121) has the molecular formula C27H30N2O2S and a molecular weight of 446.62 g/mol. Its IUPAC name is N-[(4-ethylphenyl)methyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylphenyl)methyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID67369121
Molecular FormulaC27H30N2O2S
Molecular Weight446.62 g/mol
Exact Mass446.20
IUPAC NameN-[(4-ethylphenyl)methyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCc1ccc(CNC(=O)C2c3ccccc3C(=O)N(CC(C)C)C2c2cccs2)cc1
InChIInChI=1S/C27H30N2O2S/c1-4-19-11-13-20(14-12-19)16-28-26(30)24-21-8-5-6-9-22(21)27(31)29(17-18(2)3)25(24)23-10-7-15-32-23/h5-15,18,24-25H,4,16-17H2,1-3H3,(H,28,30)
InChIKeyQVRSATUCSQJDBZ-UHFFFAOYSA-N
XLogP5.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.62
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylphenyl)methyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-[(4-ethylphenyl)methyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 67369121) is N-[(4-ethylphenyl)methyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-[(4-ethylphenyl)methyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-[(4-ethylphenyl)methyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is CCc1ccc(CNC(=O)C2c3ccccc3C(=O)N(CC(C)C)C2c2cccs2)cc1.
What is the InChIKey of N-[(4-ethylphenyl)methyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is QVRSATUCSQJDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2S/c1-4-19-11-13-20(14-12-19)16-28-26(30)24-21-8-5-6-9-22(21)27(31)29(17-18(2)3)25(24)23-10-7-15-32-23/h5-15,18,24-25H,4,16-17H2,1-3H3,(H,28,30).
What are the key properties of N-[(4-ethylphenyl)methyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
N-[(4-ethylphenyl)methyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 446.62 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)methyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 67369121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).