3-methoxy-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide

C16H13N3O3S — CID 804987

IUPAC3-methoxy-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide
SMILESCOc1cccc(C(=O)Nn2c(=S)[nH]c3ccccc3c2=O)c1
InChIInChI=1S/C16H13N3O3S/c1-22-11-6-4-5-10(9-11)14(20)18-19-15(21)12-7-2-3-8-13(12)17-16(19)23/h2-9H,1H3,(H,17,23)(H,18,20)
InChIKeyIBXVWEKRUJJWFF-UHFFFAOYSA-N
MW327.37 g/mol
LogP2.45
Rot. Bonds3

About 3-methoxy-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide

3-methoxy-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide (PubChem CID 804987) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is 3-methoxy-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide.

Molecular Properties

Compound Name3-methoxy-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide
PubChem CID804987
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Name3-methoxy-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide
SMILESCOc1cccc(C(=O)Nn2c(=S)[nH]c3ccccc3c2=O)c1
InChIInChI=1S/C16H13N3O3S/c1-22-11-6-4-5-10(9-11)14(20)18-19-15(21)12-7-2-3-8-13(12)17-16(19)23/h2-9H,1H3,(H,17,23)(H,18,20)
InChIKeyIBXVWEKRUJJWFF-UHFFFAOYSA-N
XLogP2.45
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide
CID 3311158
3-(4-methoxyphenyl)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-1H-pyrazole-5-carboxamide
CID 3461121
2-(4-methoxyphenoxy)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide
CID 4048190
1,5-dimethyl-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pyrazole-3-carboxamide
CID 17021541
N-(2,6-dimethylphenyl)-N'-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)oxamide
CID 3665092
N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenylbutanamide
CID 2797243
3-methoxy-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]benzamide
CID 110400726
3-(3,5-dimethylpyrazol-1-yl)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 3461189
3-methoxy-N-[2-methyl-2-(2-methyl-1H-indol-3-yl)propyl]benzamide
CID 113085675
3-methoxy-N-(2-methyl-4-oxo-1H-quinolin-6-yl)benzamide
CID 39848932
N-(2-methyl-4-oxoquinazolin-3-yl)-3-phenoxybenzamide
CID 2545082
2-(2-bromophenoxy)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide
CID 3391433

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide?
The IUPAC name of 3-methoxy-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide (CID 804987) is 3-methoxy-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide.
What is the SMILES notation for 3-methoxy-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide?
The canonical SMILES for 3-methoxy-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide is COc1cccc(C(=O)Nn2c(=S)[nH]c3ccccc3c2=O)c1.
What is the InChIKey of 3-methoxy-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide?
The InChIKey is IBXVWEKRUJJWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c1-22-11-6-4-5-10(9-11)14(20)18-19-15(21)12-7-2-3-8-13(12)17-16(19)23/h2-9H,1H3,(H,17,23)(H,18,20).
What are the key properties of 3-methoxy-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide?
3-methoxy-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide has a molecular weight of 327.37 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide is sourced from PubChem (CID 804987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).