3-[(2-methoxynaphthalen-1-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one

C20H15N3O2S — CID 23376507

IUPAC3-[(2-methoxynaphthalen-1-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1ccc2ccccc2c1C=Nn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C20H15N3O2S/c1-25-18-11-10-13-6-2-3-7-14(13)16(18)12-21-23-19(24)15-8-4-5-9-17(15)22-20(23)26/h2-12H,1H3,(H,22,26)
InChIKeyFSWBJAOJBKFOQU-UHFFFAOYSA-N
MW361.43 g/mol
LogP4.10
Rot. Bonds3

About 3-[(2-methoxynaphthalen-1-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one

3-[(2-methoxynaphthalen-1-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 23376507) has the molecular formula C20H15N3O2S and a molecular weight of 361.43 g/mol. Its IUPAC name is 3-[(2-methoxynaphthalen-1-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[(2-methoxynaphthalen-1-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID23376507
Molecular FormulaC20H15N3O2S
Molecular Weight361.43 g/mol
Exact Mass361.09
IUPAC Name3-[(2-methoxynaphthalen-1-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1ccc2ccccc2c1C=Nn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C20H15N3O2S/c1-25-18-11-10-13-6-2-3-7-14(13)16(18)12-21-23-19(24)15-8-4-5-9-17(15)22-20(23)26/h2-12H,1H3,(H,22,26)
InChIKeyFSWBJAOJBKFOQU-UHFFFAOYSA-N
XLogP4.10
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(2-ethoxynaphthalen-1-yl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3293662
4-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 112537903
3-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-methylquinazolin-4-one
CID 5423325
3-[(Z)-2-ethylbutylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 9031579
3-tert-butyl-4-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9411905
4-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6885223
2-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]isoindole-1,3-dione
CID 5404063
3-cyclopropyl-4-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358209
3-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 9031701
4-[(2-methoxynaphthalen-1-yl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 1399906
3-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 45114792
4-[(Z)-[2-(difluoromethoxy)naphthalen-1-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 9359203

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxynaphthalen-1-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[(2-methoxynaphthalen-1-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one (CID 23376507) is 3-[(2-methoxynaphthalen-1-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[(2-methoxynaphthalen-1-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[(2-methoxynaphthalen-1-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one is COc1ccc2ccccc2c1C=Nn1c(=S)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-[(2-methoxynaphthalen-1-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is FSWBJAOJBKFOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2S/c1-25-18-11-10-13-6-2-3-7-14(13)16(18)12-21-23-19(24)15-8-4-5-9-17(15)22-20(23)26/h2-12H,1H3,(H,22,26).
What are the key properties of 3-[(2-methoxynaphthalen-1-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one?
3-[(2-methoxynaphthalen-1-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 361.43 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxynaphthalen-1-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 23376507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).