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

C26H28N2O3S — CID 22549247

IUPACN-(4-ethoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCOc1ccc(NC(=O)C2c3ccccc3C(=O)N(CC(C)C)C2c2cccs2)cc1
InChIInChI=1S/C26H28N2O3S/c1-4-31-19-13-11-18(12-14-19)27-25(29)23-20-8-5-6-9-21(20)26(30)28(16-17(2)3)24(23)22-10-7-15-32-22/h5-15,17,23-24H,4,16H2,1-3H3,(H,27,29)
InChIKeyDFBRJQZXOINNSB-UHFFFAOYSA-N
MW448.59 g/mol
LogP5.72
Rot. Bonds7

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

N-(4-ethoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 22549247) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID22549247
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC NameN-(4-ethoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCOc1ccc(NC(=O)C2c3ccccc3C(=O)N(CC(C)C)C2c2cccs2)cc1
InChIInChI=1S/C26H28N2O3S/c1-4-31-19-13-11-18(12-14-19)27-25(29)23-20-8-5-6-9-21(20)26(30)28(16-17(2)3)24(23)22-10-7-15-32-22/h5-15,17,23-24H,4,16H2,1-3H3,(H,27,29)
InChIKeyDFBRJQZXOINNSB-UHFFFAOYSA-N
XLogP5.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 22549247) is N-(4-ethoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is CCOc1ccc(NC(=O)C2c3ccccc3C(=O)N(CC(C)C)C2c2cccs2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is DFBRJQZXOINNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-4-31-19-13-11-18(12-14-19)27-25(29)23-20-8-5-6-9-21(20)26(30)28(16-17(2)3)24(23)22-10-7-15-32-22/h5-15,17,23-24H,4,16H2,1-3H3,(H,27,29).
What are the key properties of N-(4-ethoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
N-(4-ethoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 448.59 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 22549247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).