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

C27H24N6O3S — CID 68547504

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

2-[(9S)-4,5,13-trimethyl-7-[4-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid (PubChem CID 68547504) has the molecular formula C27H24N6O3S and a molecular weight of 512.60 g/mol. Its IUPAC name is 2-[(9S)-4,5,13-trimethyl-7-[4-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(9S)-4,5,13-trimethyl-7-[4-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid
• PubChem CID: 68547504
• Molecular Formula: C27H24N6O3S
• Molecular Weight: 512.60 g/mol
• Exact Mass: 512.16
• IUPAC Name: 2-[(9S)-4,5,13-trimethyl-7-[4-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid
• SMILES: Cc1sc2c(c1C)C(c1ccc(NC(=O)C=Cc3cccnc3)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2
• InChI: InChI=1S/C27H24N6O3S/c1-15-16(2)37-27-24(15)25(30-21(13-23(35)36)26-32-31-17(3)33(26)27)19-7-9-20(10-8-19)29-22(34)11-6-18-5-4-12-28-14-18/h4-12,14,21H,13H2,1-3H3,(H,29,34)(H,35,36)/t21-/m0/s1
• InChIKey: LQVFQCJPOIEWHS-NRFANRHFSA-N
• XLogP: 4.67
• TPSA: 122.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.60
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(9S)-4,5,13-trimethyl-7-[4-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid (CID 68547504) is 2-[(9S)-4,5,13-trimethyl-7-[4-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid.

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

The canonical SMILES for 2-[(9S)-4,5,13-trimethyl-7-[4-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid is Cc1sc2c(c1C)C(c1ccc(NC(=O)C=Cc3cccnc3)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2.

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

The InChIKey is LQVFQCJPOIEWHS-NRFANRHFSA-N. The full InChI is InChI=1S/C27H24N6O3S/c1-15-16(2)37-27-24(15)25(30-21(13-23(35)36)26-32-31-17(3)33(26)27)19-7-9-20(10-8-19)29-22(34)11-6-18-5-4-12-28-14-18/h4-12,14,21H,13H2,1-3H3,(H,29,34)(H,35,36)/t21-/m0/s1.

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

2-[(9S)-4,5,13-trimethyl-7-[4-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid has a molecular weight of 512.60 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S)-4,5,13-trimethyl-7-[4-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid is sourced from PubChem (CID 68547504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).