N-(3-methoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C25H26N2O3S — CID 22549215

IUPACN-(3-methoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1cccc(NC(=O)C2c3ccccc3C(=O)N(CC(C)C)C2c2cccs2)c1
InChIInChI=1S/C25H26N2O3S/c1-16(2)15-27-23(21-12-7-13-31-21)22(19-10-4-5-11-20(19)25(27)29)24(28)26-17-8-6-9-18(14-17)30-3/h4-14,16,22-23H,15H2,1-3H3,(H,26,28)
InChIKeyJXHFUHHVXWYURH-UHFFFAOYSA-N
MW434.56 g/mol
LogP5.33
Rot. Bonds6

About N-(3-methoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

N-(3-methoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 22549215) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID22549215
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC NameN-(3-methoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1cccc(NC(=O)C2c3ccccc3C(=O)N(CC(C)C)C2c2cccs2)c1
InChIInChI=1S/C25H26N2O3S/c1-16(2)15-27-23(21-12-7-13-31-21)22(19-10-4-5-11-20(19)25(27)29)24(28)26-17-8-6-9-18(14-17)30-3/h4-14,16,22-23H,15H2,1-3H3,(H,26,28)
InChIKeyJXHFUHHVXWYURH-UHFFFAOYSA-N
XLogP5.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-(3-methoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 22549215) is N-(3-methoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(3-methoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(3-methoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is COc1cccc(NC(=O)C2c3ccccc3C(=O)N(CC(C)C)C2c2cccs2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is JXHFUHHVXWYURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-16(2)15-27-23(21-12-7-13-31-21)22(19-10-4-5-11-20(19)25(27)29)24(28)26-17-8-6-9-18(14-17)30-3/h4-14,16,22-23H,15H2,1-3H3,(H,26,28).
What are the key properties of N-(3-methoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
N-(3-methoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 434.56 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 22549215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).