7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(3-methoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one

C22H23N3O3S — CID 55456851

IUPAC7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(3-methoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOCCCn1c(=S)[nH]c2cc(C(=O)N3CCc4ccccc4C3)ccc2c1=O
InChIInChI=1S/C22H23N3O3S/c1-28-12-4-10-25-21(27)18-8-7-16(13-19(18)23-22(25)29)20(26)24-11-9-15-5-2-3-6-17(15)14-24/h2-3,5-8,13H,4,9-12,14H2,1H3,(H,23,29)
InChIKeyIZKUJWVZEIPTOU-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.29
Rot. Bonds5

About 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(3-methoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one

7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(3-methoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 55456851) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(3-methoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(3-methoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID55456851
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(3-methoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOCCCn1c(=S)[nH]c2cc(C(=O)N3CCc4ccccc4C3)ccc2c1=O
InChIInChI=1S/C22H23N3O3S/c1-28-12-4-10-25-21(27)18-8-7-16(13-19(18)23-22(25)29)20(26)24-11-9-15-5-2-3-6-17(15)14-24/h2-3,5-8,13H,4,9-12,14H2,1H3,(H,23,29)
InChIKeyIZKUJWVZEIPTOU-UHFFFAOYSA-N
XLogP3.29
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(3-methoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

3-(2-methoxyethyl)-7-(4-methylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4194151
3-(3-methoxypropyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55523138
7-(3,5-dimethylpiperidine-1-carbonyl)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4215295
3-(3-methoxypropyl)-7-[(2S)-2-naphthalen-1-ylpyrrolidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 98283303
3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 4641995
3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one
CID 4156591
N-[2-(4-methoxyphenoxy)ethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46451164
N-(2,2-diphenylpropyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46541954
N-[4-(azepan-1-yl)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55480951
3-(3-methoxypropyl)-N-[4-(methylcarbamoylamino)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55520837
N-(2,3-dimethylphenyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55430434
7-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 24550582

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(3-methoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(3-methoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 55456851) is 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(3-methoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(3-methoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(3-methoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one is COCCCn1c(=S)[nH]c2cc(C(=O)N3CCc4ccccc4C3)ccc2c1=O.
What is the InChIKey of 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(3-methoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is IZKUJWVZEIPTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-28-12-4-10-25-21(27)18-8-7-16(13-19(18)23-22(25)29)20(26)24-11-9-15-5-2-3-6-17(15)14-24/h2-3,5-8,13H,4,9-12,14H2,1H3,(H,23,29).
What are the key properties of 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(3-methoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one?
7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(3-methoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 409.51 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(3-methoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 55456851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).