2-(4-methoxyphenyl)-4-methylsulfanyl-6-nitroquinazoline

C16H13N3O3S — CID 629928

IUPAC2-(4-methoxyphenyl)-4-methylsulfanyl-6-nitroquinazoline
SMILESCOc1ccc(-c2nc(SC)c3cc([N+](=O)[O-])ccc3n2)cc1
InChIInChI=1S/C16H13N3O3S/c1-22-12-6-3-10(4-7-12)15-17-14-8-5-11(19(20)21)9-13(14)16(18-15)23-2/h3-9H,1-2H3
InChIKeyHKBTVZYJTQRIQY-UHFFFAOYSA-N
MW327.37 g/mol
LogP3.94
Rot. Bonds4

About 2-(4-methoxyphenyl)-4-methylsulfanyl-6-nitroquinazoline

2-(4-methoxyphenyl)-4-methylsulfanyl-6-nitroquinazoline (PubChem CID 629928) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-4-methylsulfanyl-6-nitroquinazoline.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-4-methylsulfanyl-6-nitroquinazoline
PubChem CID629928
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Name2-(4-methoxyphenyl)-4-methylsulfanyl-6-nitroquinazoline
SMILESCOc1ccc(-c2nc(SC)c3cc([N+](=O)[O-])ccc3n2)cc1
InChIInChI=1S/C16H13N3O3S/c1-22-12-6-3-10(4-7-12)15-17-14-8-5-11(19(20)21)9-13(14)16(18-15)23-2/h3-9H,1-2H3
InChIKeyHKBTVZYJTQRIQY-UHFFFAOYSA-N
XLogP3.94
TPSA78.15 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 ≤ 53.94
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

2-(4-methoxyphenyl)-6-nitro-4-phenylquinoline
CID 632059
2-(4-methylphenyl)-6-nitro-4-phenylquinazoline
CID 102342967
6-methoxy-1-methylsulfanyl-4-(4-nitrophenyl)phthalazine
CID 10860411
2-chloro-N-(4-methoxyphenyl)-N-methyl-6-nitroquinazolin-4-amine
CID 11609884
2-(4-methoxyphenyl)-6-nitro-1,3-benzoxazole
CID 887499
2-(2-fluoro-4-methoxyphenyl)-6-nitro-4-phenylquinoline
CID 4879276
4-methoxy-2-methyl-6-nitroquinoline
CID 46708178
3-(2-methoxyethyl)-2-(4-methoxyphenyl)-6-nitroquinazolin-4-one
CID 162429363
2,4,6-tris(4-methoxyphenyl)pyrimidine
CID 11784296
2-(4-methoxyphenyl)-4-(4-nitrophenyl)pyridine
CID 141380203
2,4-dichloro-6-nitroquinazoline
CID 12703366
2-(6-chloro-2-phenylquinazolin-4-yl)sulfanyl-N-(2-methoxy-4-nitrophenyl)acetamide
CID 3136415

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-4-methylsulfanyl-6-nitroquinazoline?
The IUPAC name of 2-(4-methoxyphenyl)-4-methylsulfanyl-6-nitroquinazoline (CID 629928) is 2-(4-methoxyphenyl)-4-methylsulfanyl-6-nitroquinazoline.
What is the SMILES notation for 2-(4-methoxyphenyl)-4-methylsulfanyl-6-nitroquinazoline?
The canonical SMILES for 2-(4-methoxyphenyl)-4-methylsulfanyl-6-nitroquinazoline is COc1ccc(-c2nc(SC)c3cc([N+](=O)[O-])ccc3n2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-4-methylsulfanyl-6-nitroquinazoline?
The InChIKey is HKBTVZYJTQRIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c1-22-12-6-3-10(4-7-12)15-17-14-8-5-11(19(20)21)9-13(14)16(18-15)23-2/h3-9H,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-4-methylsulfanyl-6-nitroquinazoline?
2-(4-methoxyphenyl)-4-methylsulfanyl-6-nitroquinazoline has a molecular weight of 327.37 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-4-methylsulfanyl-6-nitroquinazoline is sourced from PubChem (CID 629928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).