11-methyl-5-(5-methylfuran-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C15H17N3O2S — CID 660719

IUPAC11-methyl-5-(5-methylfuran-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCc1ccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)o1
InChIInChI=1S/C15H17N3O2S/c1-8-3-4-10(20-8)13-16-14(19)12-9-5-6-18(2)7-11(9)21-15(12)17-13/h3-4,13,17H,5-7H2,1-2H3,(H,16,19)
InChIKeyIACUPSOPQKNKNV-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.49
Rot. Bonds1

About 11-methyl-5-(5-methylfuran-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

11-methyl-5-(5-methylfuran-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 660719) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 11-methyl-5-(5-methylfuran-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name11-methyl-5-(5-methylfuran-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID660719
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name11-methyl-5-(5-methylfuran-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCc1ccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)o1
InChIInChI=1S/C15H17N3O2S/c1-8-3-4-10(20-8)13-16-14(19)12-9-5-6-18(2)7-11(9)21-15(12)17-13/h3-4,13,17H,5-7H2,1-2H3,(H,16,19)
InChIKeyIACUPSOPQKNKNV-UHFFFAOYSA-N
XLogP2.49
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-5-(5-methylfuran-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The IUPAC name of 11-methyl-5-(5-methylfuran-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 660719) is 11-methyl-5-(5-methylfuran-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.
What is the SMILES notation for 11-methyl-5-(5-methylfuran-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The canonical SMILES for 11-methyl-5-(5-methylfuran-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is Cc1ccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)o1.
What is the InChIKey of 11-methyl-5-(5-methylfuran-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is IACUPSOPQKNKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-8-3-4-10(20-8)13-16-14(19)12-9-5-6-18(2)7-11(9)21-15(12)17-13/h3-4,13,17H,5-7H2,1-2H3,(H,16,19).
What are the key properties of 11-methyl-5-(5-methylfuran-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
11-methyl-5-(5-methylfuran-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 303.39 g/mol, XLogP of 2.49, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-5-(5-methylfuran-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 660719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).