2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide

C25H23N5O3S — CID 46207924

IUPAC2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)Nc2ccc(-n3cncn3)cc2)C1c1cccs1
InChIInChI=1S/C25H23N5O3S/c1-33-13-12-29-23(21-7-4-14-34-21)22(19-5-2-3-6-20(19)25(29)32)24(31)28-17-8-10-18(11-9-17)30-16-26-15-27-30/h2-11,14-16,22-23H,12-13H2,1H3,(H,28,31)
InChIKeyOWGCYZDIXLHVLG-UHFFFAOYSA-N
MW473.56 g/mol
LogP3.89
Rot. Bonds7

About 2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide

2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 46207924) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID46207924
Molecular FormulaC25H23N5O3S
Molecular Weight473.56 g/mol
Exact Mass473.15
IUPAC Name2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)Nc2ccc(-n3cncn3)cc2)C1c1cccs1
InChIInChI=1S/C25H23N5O3S/c1-33-13-12-29-23(21-7-4-14-34-21)22(19-5-2-3-6-20(19)25(29)32)24(31)28-17-8-10-18(11-9-17)30-16-26-15-27-30/h2-11,14-16,22-23H,12-13H2,1H3,(H,28,31)
InChIKeyOWGCYZDIXLHVLG-UHFFFAOYSA-N
XLogP3.89
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]-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)-1-oxo-3-thiophen-2-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide (CID 46207924) is 2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide is COCCN1C(=O)c2ccccc2C(C(=O)Nc2ccc(-n3cncn3)cc2)C1c1cccs1.
What is the InChIKey of 2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is OWGCYZDIXLHVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3S/c1-33-13-12-29-23(21-7-4-14-34-21)22(19-5-2-3-6-20(19)25(29)32)24(31)28-17-8-10-18(11-9-17)30-16-26-15-27-30/h2-11,14-16,22-23H,12-13H2,1H3,(H,28,31).
What are the key properties of 2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?
2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 473.56 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 46207924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).