(2S)-2-[7-[4-(5-cyano-2-pyridinyl)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

C27H24N6O2S — CID 67446228

About (2S)-2-[7-[4-(5-cyano-2-pyridinyl)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

(2S)-2-[7-[4-(5-cyano-2-pyridinyl)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 67446228) has the molecular formula C27H24N6O2S and a molecular weight of 496.60 g/mol. Its IUPAC name is (2S)-2-[7-[4-(5-cyano-2-pyridinyl)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: (2S)-2-[7-[4-(5-cyano-2-pyridinyl)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: 67446228
• Molecular Formula: C27H24N6O2S
• Molecular Weight: 496.60 g/mol
• Exact Mass: 496.17
• IUPAC Name: (2S)-2-[7-[4-(5-cyano-2-pyridinyl)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: CC[C@H](C(=O)O)C1N=C(c2ccc(-c3ccc(C#N)cn3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
• InChI: InChI=1S/C27H24N6O2S/c1-5-20(27(34)35)24-25-32-31-16(4)33(25)26-22(14(2)15(3)36-26)23(30-24)19-9-7-18(8-10-19)21-11-6-17(12-28)13-29-21/h6-11,13,20,24H,5H2,1-4H3,(H,34,35)/t20-,24?/m0/s1
• InChIKey: SHNBGTBGPMAFGY-QHELBMECSA-N
• XLogP: 5.19
• TPSA: 117.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.60
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-[4-(5-cyano-2-pyridinyl)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 (2S)-2-[7-[4-(5-cyano-2-pyridinyl)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 67446228) is (2S)-2-[7-[4-(5-cyano-2-pyridinyl)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 (2S)-2-[7-[4-(5-cyano-2-pyridinyl)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 (2S)-2-[7-[4-(5-cyano-2-pyridinyl)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 CC[C@H](C(=O)O)C1N=C(c2ccc(-c3ccc(C#N)cn3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.

What is the InChIKey of (2S)-2-[7-[4-(5-cyano-2-pyridinyl)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 SHNBGTBGPMAFGY-QHELBMECSA-N. The full InChI is InChI=1S/C27H24N6O2S/c1-5-20(27(34)35)24-25-32-31-16(4)33(25)26-22(14(2)15(3)36-26)23(30-24)19-9-7-18(8-10-19)21-11-6-17(12-28)13-29-21/h6-11,13,20,24H,5H2,1-4H3,(H,34,35)/t20-,24?/m0/s1.

What are the key properties of (2S)-2-[7-[4-(5-cyano-2-pyridinyl)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?

(2S)-2-[7-[4-(5-cyano-2-pyridinyl)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 496.60 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[7-[4-(5-cyano-2-pyridinyl)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 67446228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).