5-(4-methylphenyl)-3-thia-1,8,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one

C13H9N5OS — CID 155816701

IUPAC5-(4-methylphenyl)-3-thia-1,8,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one
SMILESCc1ccc(-c2csc3c2c(=O)[nH]c2nnnn23)cc1
InChIInChI=1S/C13H9N5OS/c1-7-2-4-8(5-3-7)9-6-20-12-10(9)11(19)14-13-15-16-17-18(12)13/h2-6H,1H3,(H,14,15,17,19)
InChIKeyORWUHKLJXLQXJL-UHFFFAOYSA-N
MW283.32 g/mol
LogP2.00
Rot. Bonds1

About 5-(4-methylphenyl)-3-thia-1,8,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one

5-(4-methylphenyl)-3-thia-1,8,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one (PubChem CID 155816701) has the molecular formula C13H9N5OS and a molecular weight of 283.32 g/mol. Its IUPAC name is 5-(4-methylphenyl)-3-thia-1,8,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one.

Molecular Properties

Compound Name5-(4-methylphenyl)-3-thia-1,8,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one
PubChem CID155816701
Molecular FormulaC13H9N5OS
Molecular Weight283.32 g/mol
Exact Mass283.05
IUPAC Name5-(4-methylphenyl)-3-thia-1,8,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one
SMILESCc1ccc(-c2csc3c2c(=O)[nH]c2nnnn23)cc1
InChIInChI=1S/C13H9N5OS/c1-7-2-4-8(5-3-7)9-6-20-12-10(9)11(19)14-13-15-16-17-18(12)13/h2-6H,1H3,(H,14,15,17,19)
InChIKeyORWUHKLJXLQXJL-UHFFFAOYSA-N
XLogP2.00
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-3-thia-1,8,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one?
The IUPAC name of 5-(4-methylphenyl)-3-thia-1,8,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one (CID 155816701) is 5-(4-methylphenyl)-3-thia-1,8,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one.
What is the SMILES notation for 5-(4-methylphenyl)-3-thia-1,8,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one?
The canonical SMILES for 5-(4-methylphenyl)-3-thia-1,8,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one is Cc1ccc(-c2csc3c2c(=O)[nH]c2nnnn23)cc1.
What is the InChIKey of 5-(4-methylphenyl)-3-thia-1,8,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one?
The InChIKey is ORWUHKLJXLQXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5OS/c1-7-2-4-8(5-3-7)9-6-20-12-10(9)11(19)14-13-15-16-17-18(12)13/h2-6H,1H3,(H,14,15,17,19).
What are the key properties of 5-(4-methylphenyl)-3-thia-1,8,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one?
5-(4-methylphenyl)-3-thia-1,8,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one has a molecular weight of 283.32 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-3-thia-1,8,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one is sourced from PubChem (CID 155816701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).