2-[(9S)-7-[4-(6-cyanopyrazin-2-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoic acid

C26H23N7O2S — CID 67446240

About 2-[(9S)-7-[4-(6-cyanopyrazin-2-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoic acid

2-[(9S)-7-[4-(6-cyanopyrazin-2-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoic acid (PubChem CID 67446240) has the molecular formula C26H23N7O2S and a molecular weight of 497.58 g/mol. Its IUPAC name is 2-[(9S)-7-[4-(6-cyanopyrazin-2-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoic acid.

Molecular Properties

• Compound Name: 2-[(9S)-7-[4-(6-cyanopyrazin-2-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoic acid
• PubChem CID: 67446240
• Molecular Formula: C26H23N7O2S
• Molecular Weight: 497.58 g/mol
• Exact Mass: 497.16
• IUPAC Name: 2-[(9S)-7-[4-(6-cyanopyrazin-2-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoic acid
• SMILES: CCC(C(=O)O)[C@@H]1N=C(c2ccc(-c3cncc(C#N)n3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
• InChI: InChI=1S/C26H23N7O2S/c1-5-19(26(34)35)23-24-32-31-15(4)33(24)25-21(13(2)14(3)36-25)22(30-23)17-8-6-16(7-9-17)20-12-28-11-18(10-27)29-20/h6-9,11-12,19,23H,5H2,1-4H3,(H,34,35)/t19?,23-/m0/s1
• InChIKey: WVWNIOYGDWGNQR-BVHINDKJSA-N
• XLogP: 4.59
• TPSA: 129.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.58
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-7-[4-(6-cyanopyrazin-2-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoic acid?

The IUPAC name of 2-[(9S)-7-[4-(6-cyanopyrazin-2-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoic acid (CID 67446240) is 2-[(9S)-7-[4-(6-cyanopyrazin-2-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoic acid.

What is the SMILES notation for 2-[(9S)-7-[4-(6-cyanopyrazin-2-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoic acid?

The canonical SMILES for 2-[(9S)-7-[4-(6-cyanopyrazin-2-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoic acid is CCC(C(=O)O)[C@@H]1N=C(c2ccc(-c3cncc(C#N)n3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.

What is the InChIKey of 2-[(9S)-7-[4-(6-cyanopyrazin-2-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoic acid?

The InChIKey is WVWNIOYGDWGNQR-BVHINDKJSA-N. The full InChI is InChI=1S/C26H23N7O2S/c1-5-19(26(34)35)23-24-32-31-15(4)33(24)25-21(13(2)14(3)36-25)22(30-23)17-8-6-16(7-9-17)20-12-28-11-18(10-27)29-20/h6-9,11-12,19,23H,5H2,1-4H3,(H,34,35)/t19?,23-/m0/s1.

What are the key properties of 2-[(9S)-7-[4-(6-cyanopyrazin-2-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoic acid?

2-[(9S)-7-[4-(6-cyanopyrazin-2-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoic acid has a molecular weight of 497.58 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S)-7-[4-(6-cyanopyrazin-2-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoic acid is sourced from PubChem (CID 67446240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).