4-methyl-1-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C24H21N5OS — CID 42892694

IUPAC4-methyl-1-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCn1c(=O)c2ccccc2n2c(CN3CCc4sccc4C3c3ccccc3)nnc12
InChIInChI=1S/C24H21N5OS/c1-27-23(30)17-9-5-6-10-19(17)29-21(25-26-24(27)29)15-28-13-11-20-18(12-14-31-20)22(28)16-7-3-2-4-8-16/h2-10,12,14,22H,11,13,15H2,1H3
InChIKeyYLHDENBLKRGNKU-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.79
Rot. Bonds3

About 4-methyl-1-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-methyl-1-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 42892694) has the molecular formula C24H21N5OS and a molecular weight of 427.53 g/mol. Its IUPAC name is 4-methyl-1-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-methyl-1-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID42892694
Molecular FormulaC24H21N5OS
Molecular Weight427.53 g/mol
Exact Mass427.15
IUPAC Name4-methyl-1-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCn1c(=O)c2ccccc2n2c(CN3CCc4sccc4C3c3ccccc3)nnc12
InChIInChI=1S/C24H21N5OS/c1-27-23(30)17-9-5-6-10-19(17)29-21(25-26-24(27)29)15-28-13-11-20-18(12-14-31-20)22(28)16-7-3-2-4-8-16/h2-10,12,14,22H,11,13,15H2,1H3
InChIKeyYLHDENBLKRGNKU-UHFFFAOYSA-N
XLogP3.79
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-methyl-1-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-methyl-1-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 42892694) is 4-methyl-1-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-methyl-1-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-methyl-1-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cn1c(=O)c2ccccc2n2c(CN3CCc4sccc4C3c3ccccc3)nnc12.
What is the InChIKey of 4-methyl-1-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is YLHDENBLKRGNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5OS/c1-27-23(30)17-9-5-6-10-19(17)29-21(25-26-24(27)29)15-28-13-11-20-18(12-14-31-20)22(28)16-7-3-2-4-8-16/h2-10,12,14,22H,11,13,15H2,1H3.
What are the key properties of 4-methyl-1-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-methyl-1-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 427.53 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 42892694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).