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

C18H21N3O2S — CID 7280307

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

(5S)-5-[(E)-2-(furan-2-yl)ethenyl]-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 7280307) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is (5S)-5-[(E)-2-(furan-2-yl)ethenyl]-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 Name: (5S)-5-[(E)-2-(furan-2-yl)ethenyl]-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: 7280307
• Molecular Formula: C18H21N3O2S
• Molecular Weight: 343.45 g/mol
• Exact Mass: 343.14
• IUPAC Name: (5S)-5-[(E)-2-(furan-2-yl)ethenyl]-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
• SMILES: CC(C)N1CCc2c(sc3c2C(=O)N[C@H](/C=C/c2ccco2)N3)C1
• InChI: InChI=1S/C18H21N3O2S/c1-11(2)21-8-7-13-14(10-21)24-18-16(13)17(22)19-15(20-18)6-5-12-4-3-9-23-12/h3-6,9,11,15,20H,7-8,10H2,1-2H3,(H,19,22)/b6-5+/t15-/m0/s1
• InChIKey: FRQYQOYDXZSDJY-NFAHFFEMSA-N
• XLogP: 3.30
• TPSA: 57.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.45
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(E)-2-(furan-2-yl)ethenyl]-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 (5S)-5-[(E)-2-(furan-2-yl)ethenyl]-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 7280307) is (5S)-5-[(E)-2-(furan-2-yl)ethenyl]-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 (5S)-5-[(E)-2-(furan-2-yl)ethenyl]-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 (5S)-5-[(E)-2-(furan-2-yl)ethenyl]-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)N[C@H](/C=C/c2ccco2)N3)C1.

What is the InChIKey of (5S)-5-[(E)-2-(furan-2-yl)ethenyl]-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 FRQYQOYDXZSDJY-NFAHFFEMSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-11(2)21-8-7-13-14(10-21)24-18-16(13)17(22)19-15(20-18)6-5-12-4-3-9-23-12/h3-6,9,11,15,20H,7-8,10H2,1-2H3,(H,19,22)/b6-5+/t15-/m0/s1.

What are the key properties of (5S)-5-[(E)-2-(furan-2-yl)ethenyl]-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

(5S)-5-[(E)-2-(furan-2-yl)ethenyl]-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 343.45 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[(E)-2-(furan-2-yl)ethenyl]-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 7280307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).