4-(3,4-dimethylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione

C17H17N3O2S — CID 15988230

IUPAC4-(3,4-dimethylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
SMILESCc1ccc(-n2c(=O)[nH]c3sc4c(c3c2=O)CCNC4)cc1C
InChIInChI=1S/C17H17N3O2S/c1-9-3-4-11(7-10(9)2)20-16(21)14-12-5-6-18-8-13(12)23-15(14)19-17(20)22/h3-4,7,18H,5-6,8H2,1-2H3,(H,19,22)
InChIKeyCGSHGHIDHIRIHB-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.00
Rot. Bonds1

About 4-(3,4-dimethylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione

4-(3,4-dimethylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione (PubChem CID 15988230) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
PubChem CID15988230
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name4-(3,4-dimethylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
SMILESCc1ccc(-n2c(=O)[nH]c3sc4c(c3c2=O)CCNC4)cc1C
InChIInChI=1S/C17H17N3O2S/c1-9-3-4-11(7-10(9)2)20-16(21)14-12-5-6-18-8-13(12)23-15(14)19-17(20)22/h3-4,7,18H,5-6,8H2,1-2H3,(H,19,22)
InChIKeyCGSHGHIDHIRIHB-UHFFFAOYSA-N
XLogP2.00
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
The IUPAC name of 4-(3,4-dimethylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione (CID 15988230) is 4-(3,4-dimethylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione.
What is the SMILES notation for 4-(3,4-dimethylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
The canonical SMILES for 4-(3,4-dimethylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione is Cc1ccc(-n2c(=O)[nH]c3sc4c(c3c2=O)CCNC4)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
The InChIKey is CGSHGHIDHIRIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-9-3-4-11(7-10(9)2)20-16(21)14-12-5-6-18-8-13(12)23-15(14)19-17(20)22/h3-4,7,18H,5-6,8H2,1-2H3,(H,19,22).
What are the key properties of 4-(3,4-dimethylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
4-(3,4-dimethylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione has a molecular weight of 327.41 g/mol, XLogP of 2.00, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione is sourced from PubChem (CID 15988230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).