2-(2-methoxyethyl)-N-(3-methylphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(2-phenylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C53H50N4O6S2 — CID 87373459

IUPAC2-(2-methoxyethyl)-N-(3-methylphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(2-phenylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)Nc2cccc(C)c2)C1c1cccs1.COCCN1C(=O)c2ccccc2C(C(=O)Nc2ccccc2-c2ccccc2)C1c1cccs1
InChIInChI=1S/C29H26N2O3S.C24H24N2O3S/c1-34-18-17-31-27(25-16-9-19-35-25)26(22-13-5-6-14-23(22)29(31)33)28(32)30-24-15-8-7-12-21(24)20-10-3-2-4-11-20;1-16-7-5-8-17(15-16)25-23(27)21-18-9-3-4-10-19(18)24(28)26(12-13-29-2)22(21)20-11-6-14-30-20/h2-16,19,26-27H,17-18H2,1H3,(H,30,32);3-11,14-15,21-22H,12-13H2,1-2H3,(H,25,27)
InChIKeyHNMAKDKKAHEWHJ-UHFFFAOYSA-N
MW903.14 g/mol
LogP10.60
Rot. Bonds13

About 2-(2-methoxyethyl)-N-(3-methylphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(2-phenylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

2-(2-methoxyethyl)-N-(3-methylphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(2-phenylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 87373459) has the molecular formula C53H50N4O6S2 and a molecular weight of 903.14 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-N-(3-methylphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(2-phenylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(2-methoxyethyl)-N-(3-methylphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(2-phenylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID87373459
Molecular FormulaC53H50N4O6S2
Molecular Weight903.14 g/mol
Exact Mass902.32
IUPAC Name2-(2-methoxyethyl)-N-(3-methylphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(2-phenylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)Nc2cccc(C)c2)C1c1cccs1.COCCN1C(=O)c2ccccc2C(C(=O)Nc2ccccc2-c2ccccc2)C1c1cccs1
InChIInChI=1S/C29H26N2O3S.C24H24N2O3S/c1-34-18-17-31-27(25-16-9-19-35-25)26(22-13-5-6-14-23(22)29(31)33)28(32)30-24-15-8-7-12-21(24)20-10-3-2-4-11-20;1-16-7-5-8-17(15-16)25-23(27)21-18-9-3-4-10-19(18)24(28)26(12-13-29-2)22(21)20-11-6-14-30-20/h2-16,19,26-27H,17-18H2,1H3,(H,30,32);3-11,14-15,21-22H,12-13H2,1-2H3,(H,25,27)
InChIKeyHNMAKDKKAHEWHJ-UHFFFAOYSA-N
XLogP10.60
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.14
LogP ≤ 510.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(2-methoxyethyl)-N-(3-methylphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(2-phenylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-N-(3-methylphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(2-phenylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 2-(2-methoxyethyl)-N-(3-methylphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(2-phenylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 87373459) is 2-(2-methoxyethyl)-N-(3-methylphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(2-phenylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 2-(2-methoxyethyl)-N-(3-methylphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(2-phenylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 2-(2-methoxyethyl)-N-(3-methylphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(2-phenylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is COCCN1C(=O)c2ccccc2C(C(=O)Nc2cccc(C)c2)C1c1cccs1.COCCN1C(=O)c2ccccc2C(C(=O)Nc2ccccc2-c2ccccc2)C1c1cccs1.
What is the InChIKey of 2-(2-methoxyethyl)-N-(3-methylphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(2-phenylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is HNMAKDKKAHEWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O3S.C24H24N2O3S/c1-34-18-17-31-27(25-16-9-19-35-25)26(22-13-5-6-14-23(22)29(31)33)28(32)30-24-15-8-7-12-21(24)20-10-3-2-4-11-20;1-16-7-5-8-17(15-16)25-23(27)21-18-9-3-4-10-19(18)24(28)26(12-13-29-2)22(21)20-11-6-14-30-20/h2-16,19,26-27H,17-18H2,1H3,(H,30,32);3-11,14-15,21-22H,12-13H2,1-2H3,(H,25,27).
What are the key properties of 2-(2-methoxyethyl)-N-(3-methylphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(2-phenylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
2-(2-methoxyethyl)-N-(3-methylphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(2-phenylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 903.14 g/mol, XLogP of 10.60, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-N-(3-methylphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(2-phenylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 87373459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).