3-(2-methoxyethyl)-7-(4-methylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one

C17H22N4O3S — CID 4194151

IUPAC3-(2-methoxyethyl)-7-(4-methylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOCCn1c(=S)[nH]c2cc(C(=O)N3CCN(C)CC3)ccc2c1=O
InChIInChI=1S/C17H22N4O3S/c1-19-5-7-20(8-6-19)15(22)12-3-4-13-14(11-12)18-17(25)21(16(13)23)9-10-24-2/h3-4,11H,5-10H2,1-2H3,(H,18,25)
InChIKeyJSPHGYPMAMHBLQ-UHFFFAOYSA-N
MW362.46 g/mol
LogP1.09
Rot. Bonds4

About 3-(2-methoxyethyl)-7-(4-methylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one

3-(2-methoxyethyl)-7-(4-methylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 4194151) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-7-(4-methylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(2-methoxyethyl)-7-(4-methylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID4194151
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name3-(2-methoxyethyl)-7-(4-methylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOCCn1c(=S)[nH]c2cc(C(=O)N3CCN(C)CC3)ccc2c1=O
InChIInChI=1S/C17H22N4O3S/c1-19-5-7-20(8-6-19)15(22)12-3-4-13-14(11-12)18-17(25)21(16(13)23)9-10-24-2/h3-4,11H,5-10H2,1-2H3,(H,18,25)
InChIKeyJSPHGYPMAMHBLQ-UHFFFAOYSA-N
XLogP1.09
TPSA70.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-(3,5-dimethylpiperidine-1-carbonyl)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4215295
7-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 5195635
3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 4641995
7-(4-methylpiperazine-1-carbonyl)-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3242683
7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(3-methoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 55456851
3-(2-methoxyethyl)-7-(4-phenylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione
CID 15988106
7-(azepane-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27659116
7-(4-cyclohexylpiperazine-1-carbonyl)-3-(3-ethoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 5078777
7-[4-(4-methylpiperazine-1-carbonyl)piperidine-1-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one
CID 55702436
3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-N-(thiophen-2-ylmethyl)-1H-quinazoline-7-carboxamide
CID 4609877
3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4139262
3-(3-methoxypropyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55523138

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-7-(4-methylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-(2-methoxyethyl)-7-(4-methylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 4194151) is 3-(2-methoxyethyl)-7-(4-methylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-(2-methoxyethyl)-7-(4-methylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-(2-methoxyethyl)-7-(4-methylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one is COCCn1c(=S)[nH]c2cc(C(=O)N3CCN(C)CC3)ccc2c1=O.
What is the InChIKey of 3-(2-methoxyethyl)-7-(4-methylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is JSPHGYPMAMHBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-19-5-7-20(8-6-19)15(22)12-3-4-13-14(11-12)18-17(25)21(16(13)23)9-10-24-2/h3-4,11H,5-10H2,1-2H3,(H,18,25).
What are the key properties of 3-(2-methoxyethyl)-7-(4-methylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one?
3-(2-methoxyethyl)-7-(4-methylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 362.46 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-7-(4-methylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 4194151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).