2-methyl-4-[(4-nitrophenyl)methylsulfanyl]quinazoline

C16H13N3O2S — CID 7145378

IUPAC2-methyl-4-[(4-nitrophenyl)methylsulfanyl]quinazoline
SMILESCc1nc(SCc2ccc([N+](=O)[O-])cc2)c2ccccc2n1
InChIInChI=1S/C16H13N3O2S/c1-11-17-15-5-3-2-4-14(15)16(18-11)22-10-12-6-8-13(9-7-12)19(20)21/h2-9H,10H2,1H3
InChIKeyOMOBIWIUFYEAQT-UHFFFAOYSA-N
MW311.37 g/mol
LogP4.14
Rot. Bonds4

About 2-methyl-4-[(4-nitrophenyl)methylsulfanyl]quinazoline

2-methyl-4-[(4-nitrophenyl)methylsulfanyl]quinazoline (PubChem CID 7145378) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 2-methyl-4-[(4-nitrophenyl)methylsulfanyl]quinazoline.

Molecular Properties

Compound Name2-methyl-4-[(4-nitrophenyl)methylsulfanyl]quinazoline
PubChem CID7145378
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name2-methyl-4-[(4-nitrophenyl)methylsulfanyl]quinazoline
SMILESCc1nc(SCc2ccc([N+](=O)[O-])cc2)c2ccccc2n1
InChIInChI=1S/C16H13N3O2S/c1-11-17-15-5-3-2-4-14(15)16(18-11)22-10-12-6-8-13(9-7-12)19(20)21/h2-9H,10H2,1H3
InChIKeyOMOBIWIUFYEAQT-UHFFFAOYSA-N
XLogP4.14
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazoline
CID 695232
4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-2-methylquinazoline
CID 112774793
4-[(3,4-dichlorophenyl)methylsulfanyl]-2-methylquinazoline
CID 7210038
3-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 2624221
2-methyl-4-[(3-methylphenyl)methylsulfanyl]quinazoline
CID 112774837
3-ethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 4813629
2-[(4-nitrophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 1278144
2-(2-methylquinazolin-4-yl)sulfanyl-N-(4-nitrophenyl)propanamide
CID 84601709
N,2-dimethyl-N-(4-nitrophenyl)quinazolin-4-amine
CID 11150552
4-[(4-nitrophenyl)methylsulfanyl]-2,5-diphenyl-1H-imidazole
CID 11165115
2-benzylsulfanyl-3-methyl-5-nitropyridine
CID 67173438
6-[(4-nitrophenyl)methyl]phenanthridine
CID 154722212

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(4-nitrophenyl)methylsulfanyl]quinazoline?
The IUPAC name of 2-methyl-4-[(4-nitrophenyl)methylsulfanyl]quinazoline (CID 7145378) is 2-methyl-4-[(4-nitrophenyl)methylsulfanyl]quinazoline.
What is the SMILES notation for 2-methyl-4-[(4-nitrophenyl)methylsulfanyl]quinazoline?
The canonical SMILES for 2-methyl-4-[(4-nitrophenyl)methylsulfanyl]quinazoline is Cc1nc(SCc2ccc([N+](=O)[O-])cc2)c2ccccc2n1.
What is the InChIKey of 2-methyl-4-[(4-nitrophenyl)methylsulfanyl]quinazoline?
The InChIKey is OMOBIWIUFYEAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c1-11-17-15-5-3-2-4-14(15)16(18-11)22-10-12-6-8-13(9-7-12)19(20)21/h2-9H,10H2,1H3.
What are the key properties of 2-methyl-4-[(4-nitrophenyl)methylsulfanyl]quinazoline?
2-methyl-4-[(4-nitrophenyl)methylsulfanyl]quinazoline has a molecular weight of 311.37 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(4-nitrophenyl)methylsulfanyl]quinazoline is sourced from PubChem (CID 7145378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).