8-methyl-12-[(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

C20H16N6O2S2 — CID 46479728

IUPAC8-methyl-12-[(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESC=CCn1c(SCc2nnc3n(C)c(=O)c4sccc4n23)nc2ccccc2c1=O
InChIInChI=1S/C20H16N6O2S2/c1-3-9-25-17(27)12-6-4-5-7-13(12)21-20(25)30-11-15-22-23-19-24(2)18(28)16-14(26(15)19)8-10-29-16/h3-8,10H,1,9,11H2,2H3
InChIKeyGELZPWVGFIYFDG-UHFFFAOYSA-N
MW436.52 g/mol
LogP2.83
Rot. Bonds5

About 8-methyl-12-[(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

8-methyl-12-[(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (PubChem CID 46479728) has the molecular formula C20H16N6O2S2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 8-methyl-12-[(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.

Molecular Properties

Compound Name8-methyl-12-[(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
PubChem CID46479728
Molecular FormulaC20H16N6O2S2
Molecular Weight436.52 g/mol
Exact Mass436.08
IUPAC Name8-methyl-12-[(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESC=CCn1c(SCc2nnc3n(C)c(=O)c4sccc4n23)nc2ccccc2c1=O
InChIInChI=1S/C20H16N6O2S2/c1-3-9-25-17(27)12-6-4-5-7-13(12)21-20(25)30-11-15-22-23-19-24(2)18(28)16-14(26(15)19)8-10-29-16/h3-8,10H,1,9,11H2,2H3
InChIKeyGELZPWVGFIYFDG-UHFFFAOYSA-N
XLogP2.83
TPSA87.08 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 8-methyl-12-[(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one with MolForge

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Launch Full Analysis

Related Compounds

12-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 112830224
12-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 46479624
12-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 55727517
8-methyl-12-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 55727816
2-[(4-phenylphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 16537910
12-[(5-acetyl-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 112830290
2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 42989793
8-methyl-12-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 46484252
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate
CID 6943444
12-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 46479566
2-[(1-butyltetrazol-5-yl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
CID 18123583
2-(3-hydroxy-3-methylbutyl)sulfanyl-3-prop-2-enylquinazolin-4-one
CID 111537026

Frequently Asked Questions

What is the IUPAC name of 8-methyl-12-[(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The IUPAC name of 8-methyl-12-[(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (CID 46479728) is 8-methyl-12-[(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.
What is the SMILES notation for 8-methyl-12-[(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The canonical SMILES for 8-methyl-12-[(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is C=CCn1c(SCc2nnc3n(C)c(=O)c4sccc4n23)nc2ccccc2c1=O.
What is the InChIKey of 8-methyl-12-[(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The InChIKey is GELZPWVGFIYFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O2S2/c1-3-9-25-17(27)12-6-4-5-7-13(12)21-20(25)30-11-15-22-23-19-24(2)18(28)16-14(26(15)19)8-10-29-16/h3-8,10H,1,9,11H2,2H3.
What are the key properties of 8-methyl-12-[(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
8-methyl-12-[(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one has a molecular weight of 436.52 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-12-[(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is sourced from PubChem (CID 46479728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).