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

C28H32N2O4S — CID 22549244

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(CCNC(=O)C2c3ccccc3C(=O)N(CC(C)C)C2c2cccs2)cc1OC
InChIInChI=1S/C28H32N2O4S/c1-18(2)17-30-26(24-10-7-15-35-24)25(20-8-5-6-9-21(20)28(30)32)27(31)29-14-13-19-11-12-22(33-3)23(16-19)34-4/h5-12,15-16,18,25-26H,13-14,17H2,1-4H3,(H,29,31)
InChIKeyGOWSRKZXYVEEHQ-UHFFFAOYSA-N
MW492.64 g/mol
LogP5.06
Rot. Bonds9

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 22549244) has the molecular formula C28H32N2O4S and a molecular weight of 492.64 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID22549244
Molecular FormulaC28H32N2O4S
Molecular Weight492.64 g/mol
Exact Mass492.21
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(CCNC(=O)C2c3ccccc3C(=O)N(CC(C)C)C2c2cccs2)cc1OC
InChIInChI=1S/C28H32N2O4S/c1-18(2)17-30-26(24-10-7-15-35-24)25(20-8-5-6-9-21(20)28(30)32)27(31)29-14-13-19-11-12-22(33-3)23(16-19)34-4/h5-12,15-16,18,25-26H,13-14,17H2,1-4H3,(H,29,31)
InChIKeyGOWSRKZXYVEEHQ-UHFFFAOYSA-N
XLogP5.06
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.64
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 22549244) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc(CCNC(=O)C2c3ccccc3C(=O)N(CC(C)C)C2c2cccs2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is GOWSRKZXYVEEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4S/c1-18(2)17-30-26(24-10-7-15-35-24)25(20-8-5-6-9-21(20)28(30)32)27(31)29-14-13-19-11-12-22(33-3)23(16-19)34-4/h5-12,15-16,18,25-26H,13-14,17H2,1-4H3,(H,29,31).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 492.64 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 22549244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).