3-phenyl-2-[(2,3,4-trimethoxy-6-nitrophenyl)methylsulfanyl]quinazolin-4-one

C24H21N3O6S — CID 5295613

IUPAC3-phenyl-2-[(2,3,4-trimethoxy-6-nitrophenyl)methylsulfanyl]quinazolin-4-one
SMILESCOc1cc([N+](=O)[O-])c(CSc2nc3ccccc3c(=O)n2-c2ccccc2)c(OC)c1OC
InChIInChI=1S/C24H21N3O6S/c1-31-20-13-19(27(29)30)17(21(32-2)22(20)33-3)14-34-24-25-18-12-8-7-11-16(18)23(28)26(24)15-9-5-4-6-10-15/h4-13H,14H2,1-3H3
InChIKeyPKULMVCMVYVDSK-UHFFFAOYSA-N
MW479.51 g/mol
LogP4.61
Rot. Bonds8

About 3-phenyl-2-[(2,3,4-trimethoxy-6-nitrophenyl)methylsulfanyl]quinazolin-4-one

3-phenyl-2-[(2,3,4-trimethoxy-6-nitrophenyl)methylsulfanyl]quinazolin-4-one (PubChem CID 5295613) has the molecular formula C24H21N3O6S and a molecular weight of 479.51 g/mol. Its IUPAC name is 3-phenyl-2-[(2,3,4-trimethoxy-6-nitrophenyl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-phenyl-2-[(2,3,4-trimethoxy-6-nitrophenyl)methylsulfanyl]quinazolin-4-one
PubChem CID5295613
Molecular FormulaC24H21N3O6S
Molecular Weight479.51 g/mol
Exact Mass479.12
IUPAC Name3-phenyl-2-[(2,3,4-trimethoxy-6-nitrophenyl)methylsulfanyl]quinazolin-4-one
SMILESCOc1cc([N+](=O)[O-])c(CSc2nc3ccccc3c(=O)n2-c2ccccc2)c(OC)c1OC
InChIInChI=1S/C24H21N3O6S/c1-31-20-13-19(27(29)30)17(21(32-2)22(20)33-3)14-34-24-25-18-12-8-7-11-16(18)23(28)26(24)15-9-5-4-6-10-15/h4-13H,14H2,1-3H3
InChIKeyPKULMVCMVYVDSK-UHFFFAOYSA-N
XLogP4.61
TPSA105.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-nitrophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 1278144
2-[(2,6-difluorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 1041923
3-(2-fluorophenyl)-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 41449781
3-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 8921562
2-[(3,5-dimethylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 18225738
3-(4-chlorophenyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 5003754
4-methoxy-3-[[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzaldehyde
CID 46479373
2-ethylsulfanyl-3-(3-methoxyphenyl)quinazolin-4-one
CID 714917
1,2-dimethoxy-4-nitronaphthalene
CID 12579212
3-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 2097847
3-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylquinazolin-4-one
CID 7963162
3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)sulfanylquinazolin-4-one
CID 2525740

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[(2,3,4-trimethoxy-6-nitrophenyl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-phenyl-2-[(2,3,4-trimethoxy-6-nitrophenyl)methylsulfanyl]quinazolin-4-one (CID 5295613) is 3-phenyl-2-[(2,3,4-trimethoxy-6-nitrophenyl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-phenyl-2-[(2,3,4-trimethoxy-6-nitrophenyl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-phenyl-2-[(2,3,4-trimethoxy-6-nitrophenyl)methylsulfanyl]quinazolin-4-one is COc1cc([N+](=O)[O-])c(CSc2nc3ccccc3c(=O)n2-c2ccccc2)c(OC)c1OC.
What is the InChIKey of 3-phenyl-2-[(2,3,4-trimethoxy-6-nitrophenyl)methylsulfanyl]quinazolin-4-one?
The InChIKey is PKULMVCMVYVDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O6S/c1-31-20-13-19(27(29)30)17(21(32-2)22(20)33-3)14-34-24-25-18-12-8-7-11-16(18)23(28)26(24)15-9-5-4-6-10-15/h4-13H,14H2,1-3H3.
What are the key properties of 3-phenyl-2-[(2,3,4-trimethoxy-6-nitrophenyl)methylsulfanyl]quinazolin-4-one?
3-phenyl-2-[(2,3,4-trimethoxy-6-nitrophenyl)methylsulfanyl]quinazolin-4-one has a molecular weight of 479.51 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[(2,3,4-trimethoxy-6-nitrophenyl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 5295613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).