6-(dimethylamino)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one

C13H17N3O2S — CID 3240539

IUPAC6-(dimethylamino)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOCCn1c(=S)[nH]c2ccc(N(C)C)cc2c1=O
InChIInChI=1S/C13H17N3O2S/c1-15(2)9-4-5-11-10(8-9)12(17)16(6-7-18-3)13(19)14-11/h4-5,8H,6-7H2,1-3H3,(H,14,19)
InChIKeyABSIXFLNAQPVMG-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.77
Rot. Bonds4

About 6-(dimethylamino)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one

6-(dimethylamino)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 3240539) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 6-(dimethylamino)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name6-(dimethylamino)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID3240539
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name6-(dimethylamino)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOCCn1c(=S)[nH]c2ccc(N(C)C)cc2c1=O
InChIInChI=1S/C13H17N3O2S/c1-15(2)9-4-5-11-10(8-9)12(17)16(6-7-18-3)13(19)14-11/h4-5,8H,6-7H2,1-3H3,(H,14,19)
InChIKeyABSIXFLNAQPVMG-UHFFFAOYSA-N
XLogP1.77
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(dimethylamino)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 114589080
6,7-diethoxy-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3243613
3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 4641995
N-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46541503
6-fluoro-3-[3-(4-methoxy-N-methylanilino)propyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 88587837
3-(2-methoxyethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 16767839
CID 58223223
CID 58223223
3-(2-methoxyethyl)-7-(4-methylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4194151
3-butyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 90345979
N-[3-(diethylamino)propyl]-3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3426136
3-ethyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 114588843
7-(3,5-dimethylpiperidine-1-carbonyl)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4215295

Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 6-(dimethylamino)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 3240539) is 6-(dimethylamino)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 6-(dimethylamino)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 6-(dimethylamino)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one is COCCn1c(=S)[nH]c2ccc(N(C)C)cc2c1=O.
What is the InChIKey of 6-(dimethylamino)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is ABSIXFLNAQPVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-15(2)9-4-5-11-10(8-9)12(17)16(6-7-18-3)13(19)14-11/h4-5,8H,6-7H2,1-3H3,(H,14,19).
What are the key properties of 6-(dimethylamino)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one?
6-(dimethylamino)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 279.37 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 3240539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).