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

C19H23N3OS — CID 3496588

IUPAC11-methyl-5-(4-propan-2-ylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCC(C)c1ccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)cc1
InChIInChI=1S/C19H23N3OS/c1-11(2)12-4-6-13(7-5-12)17-20-18(23)16-14-8-9-22(3)10-15(14)24-19(16)21-17/h4-7,11,17,21H,8-10H2,1-3H3,(H,20,23)
InChIKeyYEMXBUZCBRKZQE-UHFFFAOYSA-N
MW341.48 g/mol
LogP3.71
Rot. Bonds2

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

11-methyl-5-(4-propan-2-ylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 3496588) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is 11-methyl-5-(4-propan-2-ylphenyl)-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-(4-propan-2-ylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID3496588
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC Name11-methyl-5-(4-propan-2-ylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCC(C)c1ccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)cc1
InChIInChI=1S/C19H23N3OS/c1-11(2)12-4-6-13(7-5-12)17-20-18(23)16-14-8-9-22(3)10-15(14)24-19(16)21-17/h4-7,11,17,21H,8-10H2,1-3H3,(H,20,23)
InChIKeyYEMXBUZCBRKZQE-UHFFFAOYSA-N
XLogP3.71
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-5-(4-propan-2-ylphenyl)-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-(4-propan-2-ylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 3496588) is 11-methyl-5-(4-propan-2-ylphenyl)-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-(4-propan-2-ylphenyl)-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-(4-propan-2-ylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CC(C)c1ccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)cc1.
What is the InChIKey of 11-methyl-5-(4-propan-2-ylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is YEMXBUZCBRKZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS/c1-11(2)12-4-6-13(7-5-12)17-20-18(23)16-14-8-9-22(3)10-15(14)24-19(16)21-17/h4-7,11,17,21H,8-10H2,1-3H3,(H,20,23).
What are the key properties of 11-methyl-5-(4-propan-2-ylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
11-methyl-5-(4-propan-2-ylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 341.48 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-5-(4-propan-2-ylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 3496588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).