3-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one

C16H13N3O3S — CID 2624221

IUPAC3-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
SMILESCn1c(SCc2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O
InChIInChI=1S/C16H13N3O3S/c1-18-15(20)13-4-2-3-5-14(13)17-16(18)23-10-11-6-8-12(9-7-11)19(21)22/h2-9H,10H2,1H3
InChIKeyGWRTWDVNYVMZBS-UHFFFAOYSA-N
MW327.37 g/mol
LogP3.13
Rot. Bonds4

About 3-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one

3-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one (PubChem CID 2624221) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is 3-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
PubChem CID2624221
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Name3-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
SMILESCn1c(SCc2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O
InChIInChI=1S/C16H13N3O3S/c1-18-15(20)13-4-2-3-5-14(13)17-16(18)23-10-11-6-8-12(9-7-11)19(21)22/h2-9H,10H2,1H3
InChIKeyGWRTWDVNYVMZBS-UHFFFAOYSA-N
XLogP3.13
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-ethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 4813629
2-[(4-nitrophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 1278144
3-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 2097847
3-methyl-2-[(4-nitrophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 36982119
3-(3,3-diethoxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 5158909
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-methylquinazolin-4-one
CID 584789
4-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazoline
CID 695232
2-methyl-4-[(4-nitrophenyl)methylsulfanyl]quinazoline
CID 7145378
methyl 5-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]furan-2-carboxylate
CID 7421289
2-methylsulfanyl-3-(4-nitrophenyl)quinazolin-4-one
CID 146171433
CID 89247124
CID 89247124
1-naphthalen-1-yl-5-[(4-nitrophenyl)methylsulfanyl]tetrazole
CID 1249634

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one (CID 2624221) is 3-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one is Cn1c(SCc2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O.
What is the InChIKey of 3-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one?
The InChIKey is GWRTWDVNYVMZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c1-18-15(20)13-4-2-3-5-14(13)17-16(18)23-10-11-6-8-12(9-7-11)19(21)22/h2-9H,10H2,1H3.
What are the key properties of 3-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one?
3-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one has a molecular weight of 327.37 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 2624221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).