3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one

C25H29N3O4S — CID 4156591

IUPAC3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCOc1cc2[nH]c(=S)n(CCCC(=O)N3CCc4ccccc4C3)c(=O)c2cc1OCC
InChIInChI=1S/C25H29N3O4S/c1-3-31-21-14-19-20(15-22(21)32-4-2)26-25(33)28(24(19)30)12-7-10-23(29)27-13-11-17-8-5-6-9-18(17)16-27/h5-6,8-9,14-15H,3-4,7,10-13,16H2,1-2H3,(H,26,33)
InChIKeyNIGKGTAPPJQPJZ-UHFFFAOYSA-N
MW467.59 g/mol
LogP4.22
Rot. Bonds8

About 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one

3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 4156591) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID4156591
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Name3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCOc1cc2[nH]c(=S)n(CCCC(=O)N3CCc4ccccc4C3)c(=O)c2cc1OCC
InChIInChI=1S/C25H29N3O4S/c1-3-31-21-14-19-20(15-22(21)32-4-2)26-25(33)28(24(19)30)12-7-10-23(29)27-13-11-17-8-5-6-9-18(17)16-27/h5-6,8-9,14-15H,3-4,7,10-13,16H2,1-2H3,(H,26,33)
InChIKeyNIGKGTAPPJQPJZ-UHFFFAOYSA-N
XLogP4.22
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one 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 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one (CID 4156591) is 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one is CCOc1cc2[nH]c(=S)n(CCCC(=O)N3CCc4ccccc4C3)c(=O)c2cc1OCC.
What is the InChIKey of 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is NIGKGTAPPJQPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-3-31-21-14-19-20(15-22(21)32-4-2)26-25(33)28(24(19)30)12-7-10-23(29)27-13-11-17-8-5-6-9-18(17)16-27/h5-6,8-9,14-15H,3-4,7,10-13,16H2,1-2H3,(H,26,33).
What are the key properties of 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one?
3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 467.59 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 4156591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).