3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one

C19H17N3O2S — CID 5115252

IUPAC3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=C(Cn1c(=S)[nH]c2ccccc2c1=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H17N3O2S/c23-17(21-10-9-13-5-1-2-6-14(13)11-21)12-22-18(24)15-7-3-4-8-16(15)20-19(22)25/h1-8H,9-12H2,(H,20,25)
InChIKeyYHOGIKJKWPQKBZ-UHFFFAOYSA-N
MW351.43 g/mol
LogP2.64
Rot. Bonds2

About 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one

3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 5115252) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID5115252
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=C(Cn1c(=S)[nH]c2ccccc2c1=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H17N3O2S/c23-17(21-10-9-13-5-1-2-6-14(13)11-21)12-22-18(24)15-7-3-4-8-16(15)20-19(22)25/h1-8H,9-12H2,(H,20,25)
InChIKeyYHOGIKJKWPQKBZ-UHFFFAOYSA-N
XLogP2.64
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one with MolForge

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Related Compounds

3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 4619820
3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 3358550
3-[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 99577631
3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one
CID 4156591
7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(3-methoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 55456851
3-[2-oxo-2-(3-propylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 102559572
3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3621360
3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 27671803
3-[6-(4-ethylpiperazin-1-yl)-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 3554517
3-(5-hydroxypentyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 127038710
3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 51210911
3-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 4170830

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 5115252) is 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one is O=C(Cn1c(=S)[nH]c2ccccc2c1=O)N1CCc2ccccc2C1.
What is the InChIKey of 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is YHOGIKJKWPQKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c23-17(21-10-9-13-5-1-2-6-14(13)11-21)12-22-18(24)15-7-3-4-8-16(15)20-19(22)25/h1-8H,9-12H2,(H,20,25).
What are the key properties of 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 351.43 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 5115252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).