2-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]isoindole-1,3-dione

C18H13N3O3S — CID 3289330

IUPAC2-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]isoindole-1,3-dione
SMILESCn1c(SCN2C(=O)c3ccccc3C2=O)nc2ccccc2c1=O
InChIInChI=1S/C18H13N3O3S/c1-20-15(22)13-8-4-5-9-14(13)19-18(20)25-10-21-16(23)11-6-2-3-7-12(11)17(21)24/h2-9H,10H2,1H3
InChIKeyZLCVHKAISRLKPU-UHFFFAOYSA-N
MW351.39 g/mol
LogP2.28
Rot. Bonds3

About 2-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]isoindole-1,3-dione

2-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]isoindole-1,3-dione (PubChem CID 3289330) has the molecular formula C18H13N3O3S and a molecular weight of 351.39 g/mol. Its IUPAC name is 2-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]isoindole-1,3-dione
PubChem CID3289330
Molecular FormulaC18H13N3O3S
Molecular Weight351.39 g/mol
Exact Mass351.07
IUPAC Name2-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]isoindole-1,3-dione
SMILESCn1c(SCN2C(=O)c3ccccc3C2=O)nc2ccccc2c1=O
InChIInChI=1S/C18H13N3O3S/c1-20-15(22)13-8-4-5-9-14(13)19-18(20)25-10-21-16(23)11-6-2-3-7-12(11)17(21)24/h2-9H,10H2,1H3
InChIKeyZLCVHKAISRLKPU-UHFFFAOYSA-N
XLogP2.28
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one
CID 2980541
3-methyl-2-prop-2-enylsulfanylquinazolin-4-one
CID 2138889
2-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]isoindole-1,3-dione
CID 7224549
N-ethyl-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 3895819
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N,N-di(propan-2-yl)acetamide
CID 3505299
2-[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylethyl]isoindole-1,3-dione
CID 2403457
N-(9,10-dioxoanthracen-2-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 4264727
N-(3-methylbutan-2-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 51140960
2-[4-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutyl]isoindole-1,3-dione
CID 16535355
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-prop-2-enylacetamide
CID 3149105
3-methyl-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylquinazolin-4-one
CID 2624307
3-methyl-2-[2-oxo-2-(4-phenoxyphenyl)ethyl]sulfanylquinazolin-4-one
CID 38834210

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]isoindole-1,3-dione?
The IUPAC name of 2-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]isoindole-1,3-dione (CID 3289330) is 2-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]isoindole-1,3-dione is Cn1c(SCN2C(=O)c3ccccc3C2=O)nc2ccccc2c1=O.
What is the InChIKey of 2-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]isoindole-1,3-dione?
The InChIKey is ZLCVHKAISRLKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3S/c1-20-15(22)13-8-4-5-9-14(13)19-18(20)25-10-21-16(23)11-6-2-3-7-12(11)17(21)24/h2-9H,10H2,1H3.
What are the key properties of 2-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]isoindole-1,3-dione?
2-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]isoindole-1,3-dione has a molecular weight of 351.39 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]isoindole-1,3-dione is sourced from PubChem (CID 3289330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).