2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3H-quinazolin-4-one;2,4,6-trinitrophenol

C20H19N5O9S — CID 136632897

IUPAC2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3H-quinazolin-4-one;2,4,6-trinitrophenol
SMILESCC(C)(C)C(=O)CSc1nc2ccccc2c(=O)[nH]1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O2S.C6H3N3O7/c1-14(2,3)11(17)8-19-13-15-10-7-5-4-6-9(10)12(18)16-13;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h4-7H,8H2,1-3H3,(H,15,16,18);1-2,10H
InChIKeyQKTMIGZPKSHPPL-UHFFFAOYSA-N
MW505.47 g/mol
LogP3.75
Rot. Bonds6

About 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3H-quinazolin-4-one;2,4,6-trinitrophenol

2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3H-quinazolin-4-one;2,4,6-trinitrophenol (PubChem CID 136632897) has the molecular formula C20H19N5O9S and a molecular weight of 505.47 g/mol. Its IUPAC name is 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3H-quinazolin-4-one;2,4,6-trinitrophenol.

Molecular Properties

Compound Name2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3H-quinazolin-4-one;2,4,6-trinitrophenol
PubChem CID136632897
Molecular FormulaC20H19N5O9S
Molecular Weight505.47 g/mol
Exact Mass505.09
IUPAC Name2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3H-quinazolin-4-one;2,4,6-trinitrophenol
SMILESCC(C)(C)C(=O)CSc1nc2ccccc2c(=O)[nH]1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O2S.C6H3N3O7/c1-14(2,3)11(17)8-19-13-15-10-7-5-4-6-9(10)12(18)16-13;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h4-7H,8H2,1-3H3,(H,15,16,18);1-2,10H
InChIKeyQKTMIGZPKSHPPL-UHFFFAOYSA-N
XLogP3.75
TPSA212.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.47
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-nitro-N'-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]benzohydrazide
CID 172877530
N-(4-fluoro-3-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 137085002
1-(1,3-benzothiazol-2-ylamino)-3,3-dimethylbutan-2-one;2,4,6-trinitrophenol
CID 90486469
6-(3,3-dimethyl-2-oxobutyl)sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135813345
2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-N,N-diphenylacetamide
CID 136686130
N-(4-hydroxyphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 176729757
2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-N,N-dipropylacetamide
CID 136686194
2H-phthalazin-1-one;2,4,6-trinitrophenol
CID 139073909
2-(3,3-dimethyl-2-oxobutyl)-3H-quinazolin-4-one
CID 139894083
3-amino-2-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]but-2-enenitrile
CID 135413956
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one
CID 135415502
N-(4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135450400

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3H-quinazolin-4-one;2,4,6-trinitrophenol?
The IUPAC name of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3H-quinazolin-4-one;2,4,6-trinitrophenol (CID 136632897) is 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3H-quinazolin-4-one;2,4,6-trinitrophenol.
What is the SMILES notation for 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3H-quinazolin-4-one;2,4,6-trinitrophenol?
The canonical SMILES for 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3H-quinazolin-4-one;2,4,6-trinitrophenol is CC(C)(C)C(=O)CSc1nc2ccccc2c(=O)[nH]1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3H-quinazolin-4-one;2,4,6-trinitrophenol?
The InChIKey is QKTMIGZPKSHPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S.C6H3N3O7/c1-14(2,3)11(17)8-19-13-15-10-7-5-4-6-9(10)12(18)16-13;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h4-7H,8H2,1-3H3,(H,15,16,18);1-2,10H.
What are the key properties of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3H-quinazolin-4-one;2,4,6-trinitrophenol?
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3H-quinazolin-4-one;2,4,6-trinitrophenol has a molecular weight of 505.47 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3H-quinazolin-4-one;2,4,6-trinitrophenol is sourced from PubChem (CID 136632897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).