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

C22H23N3OS — CID 3818096

IUPAC5-naphthalen-1-yl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCC(C)N1CCc2c(sc3c2C(=O)NC(c2cccc4ccccc24)N3)C1
InChIInChI=1S/C22H23N3OS/c1-13(2)25-11-10-17-18(12-25)27-22-19(17)21(26)23-20(24-22)16-9-5-7-14-6-3-4-8-15(14)16/h3-9,13,20,24H,10-12H2,1-2H3,(H,23,26)
InChIKeyPBWSVEWLPPFWDO-UHFFFAOYSA-N
MW377.51 g/mol
LogP4.52
Rot. Bonds2

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

5-naphthalen-1-yl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 3818096) has the molecular formula C22H23N3OS and a molecular weight of 377.51 g/mol. Its IUPAC name is 5-naphthalen-1-yl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name5-naphthalen-1-yl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID3818096
Molecular FormulaC22H23N3OS
Molecular Weight377.51 g/mol
Exact Mass377.16
IUPAC Name5-naphthalen-1-yl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCC(C)N1CCc2c(sc3c2C(=O)NC(c2cccc4ccccc24)N3)C1
InChIInChI=1S/C22H23N3OS/c1-13(2)25-11-10-17-18(12-25)27-22-19(17)21(26)23-20(24-22)16-9-5-7-14-6-3-4-8-15(14)16/h3-9,13,20,24H,10-12H2,1-2H3,(H,23,26)
InChIKeyPBWSVEWLPPFWDO-UHFFFAOYSA-N
XLogP4.52
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-naphthalen-1-yl-11-propan-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 5-naphthalen-1-yl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 3818096) is 5-naphthalen-1-yl-11-propan-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 5-naphthalen-1-yl-11-propan-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 5-naphthalen-1-yl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CC(C)N1CCc2c(sc3c2C(=O)NC(c2cccc4ccccc24)N3)C1.
What is the InChIKey of 5-naphthalen-1-yl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is PBWSVEWLPPFWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3OS/c1-13(2)25-11-10-17-18(12-25)27-22-19(17)21(26)23-20(24-22)16-9-5-7-14-6-3-4-8-15(14)16/h3-9,13,20,24H,10-12H2,1-2H3,(H,23,26).
What are the key properties of 5-naphthalen-1-yl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
5-naphthalen-1-yl-11-propan-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 377.51 g/mol, XLogP of 4.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-naphthalen-1-yl-11-propan-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 3818096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).