ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]-[[5-(prop-2-enylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]azanium

C17H21N6OS2+ — CID 135751791

IUPACethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]-[[5-(prop-2-enylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]azanium
SMILESC=CCNc1nn(C[NH+](CC)Cc2nc3ccccc3c(=O)[nH]2)c(=S)s1
InChIInChI=1S/C17H20N6OS2/c1-3-9-18-16-21-23(17(25)26-16)11-22(4-2)10-14-19-13-8-6-5-7-12(13)15(24)20-14/h3,5-8H,1,4,9-11H2,2H3,(H,18,21)(H,19,20,24)/p+1
InChIKeyXQZRSWXBUIJHFG-UHFFFAOYSA-O
MW389.53 g/mol
LogP1.57
Rot. Bonds8

About ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]-[[5-(prop-2-enylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]azanium

ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]-[[5-(prop-2-enylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]azanium (PubChem CID 135751791) has the molecular formula C17H21N6OS2+ and a molecular weight of 389.53 g/mol. Its IUPAC name is ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]-[[5-(prop-2-enylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]azanium.

Molecular Properties

Compound Nameethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]-[[5-(prop-2-enylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]azanium
PubChem CID135751791
Molecular FormulaC17H21N6OS2+
Molecular Weight389.53 g/mol
Exact Mass389.12
IUPAC Nameethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]-[[5-(prop-2-enylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]azanium
SMILESC=CCNc1nn(C[NH+](CC)Cc2nc3ccccc3c(=O)[nH]2)c(=S)s1
InChIInChI=1S/C17H20N6OS2/c1-3-9-18-16-21-23(17(25)26-16)11-22(4-2)10-14-19-13-8-6-5-7-12(13)15(24)20-14/h3,5-8H,1,4,9-11H2,2H3,(H,18,21)(H,19,20,24)/p+1
InChIKeyXQZRSWXBUIJHFG-UHFFFAOYSA-O
XLogP1.57
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135751759
(3-cyclopentyl-4,5-dimethyl-2-sulfanylideneimidazol-1-yl)methyl-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135553106
ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]-[[4-(phenylcarbamoyl)phenyl]methyl]azanium
CID 135808249
(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135751657
ethyl-[[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135751665
(4-oxo-3H-quinazolin-2-yl)methyl-bis(thiophen-2-ylmethyl)azanium
CID 135751190
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135808191
ethyl-[2-(2-ethylanilino)-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135808183
ethyl-[[(2R)-oxan-2-yl]methyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135808115
ethyl-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135808099
ethyl-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135808155
ethyl-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135808211

Frequently Asked Questions

What is the IUPAC name of ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]-[[5-(prop-2-enylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]azanium?
The IUPAC name of ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]-[[5-(prop-2-enylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]azanium (CID 135751791) is ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]-[[5-(prop-2-enylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]azanium.
What is the SMILES notation for ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]-[[5-(prop-2-enylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]azanium?
The canonical SMILES for ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]-[[5-(prop-2-enylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]azanium is C=CCNc1nn(C[NH+](CC)Cc2nc3ccccc3c(=O)[nH]2)c(=S)s1.
What is the InChIKey of ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]-[[5-(prop-2-enylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]azanium?
The InChIKey is XQZRSWXBUIJHFG-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20N6OS2/c1-3-9-18-16-21-23(17(25)26-16)11-22(4-2)10-14-19-13-8-6-5-7-12(13)15(24)20-14/h3,5-8H,1,4,9-11H2,2H3,(H,18,21)(H,19,20,24)/p+1.
What are the key properties of ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]-[[5-(prop-2-enylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]azanium?
ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]-[[5-(prop-2-enylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]azanium has a molecular weight of 389.53 g/mol, XLogP of 1.57, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]-[[5-(prop-2-enylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]azanium is sourced from PubChem (CID 135751791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).