N-(2,5-dimethylphenyl)-N-ethyl-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C27H30N2O3S — CID 22549117

IUPACN-(2,5-dimethylphenyl)-N-ethyl-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCN(C(=O)C1c2ccccc2C(=O)N(CCOC)C1c1cccs1)c1cc(C)ccc1C
InChIInChI=1S/C27H30N2O3S/c1-5-28(22-17-18(2)12-13-19(22)3)27(31)24-20-9-6-7-10-21(20)26(30)29(14-15-32-4)25(24)23-11-8-16-33-23/h6-13,16-17,24-25H,5,14-15H2,1-4H3
InChIKeyMPWFUNPMCOONSJ-UHFFFAOYSA-N
MW462.62 g/mol
LogP5.35
Rot. Bonds7

About N-(2,5-dimethylphenyl)-N-ethyl-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

N-(2,5-dimethylphenyl)-N-ethyl-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 22549117) has the molecular formula C27H30N2O3S and a molecular weight of 462.62 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-N-ethyl-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-N-ethyl-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID22549117
Molecular FormulaC27H30N2O3S
Molecular Weight462.62 g/mol
Exact Mass462.20
IUPAC NameN-(2,5-dimethylphenyl)-N-ethyl-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCN(C(=O)C1c2ccccc2C(=O)N(CCOC)C1c1cccs1)c1cc(C)ccc1C
InChIInChI=1S/C27H30N2O3S/c1-5-28(22-17-18(2)12-13-19(22)3)27(31)24-20-9-6-7-10-21(20)26(30)29(14-15-32-4)25(24)23-11-8-16-33-23/h6-13,16-17,24-25H,5,14-15H2,1-4H3
InChIKeyMPWFUNPMCOONSJ-UHFFFAOYSA-N
XLogP5.35
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-(2,5-dimethylphenyl)-N-ethyl-2-(2-methoxyethyl)-1-oxo-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 N-(2,5-dimethylphenyl)-N-ethyl-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-(2,5-dimethylphenyl)-N-ethyl-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 22549117) is N-(2,5-dimethylphenyl)-N-ethyl-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-N-ethyl-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-N-ethyl-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is CCN(C(=O)C1c2ccccc2C(=O)N(CCOC)C1c1cccs1)c1cc(C)ccc1C.
What is the InChIKey of N-(2,5-dimethylphenyl)-N-ethyl-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is MPWFUNPMCOONSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3S/c1-5-28(22-17-18(2)12-13-19(22)3)27(31)24-20-9-6-7-10-21(20)26(30)29(14-15-32-4)25(24)23-11-8-16-33-23/h6-13,16-17,24-25H,5,14-15H2,1-4H3.
What are the key properties of N-(2,5-dimethylphenyl)-N-ethyl-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
N-(2,5-dimethylphenyl)-N-ethyl-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 462.62 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-N-ethyl-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 22549117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).