5-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]benzo[c][1]benzazepine-6,11-dione

C32H20ClN5O2S — CID 14851883

About 5-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]benzo[c][1]benzazepine-6,11-dione

5-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]benzo[c][1]benzazepine-6,11-dione (PubChem CID 14851883) has the molecular formula C32H20ClN5O2S and a molecular weight of 574.07 g/mol. Its IUPAC name is 5-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]benzo[c][1]benzazepine-6,11-dione.

Molecular Properties

• Compound Name: 5-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]benzo[c][1]benzazepine-6,11-dione
• PubChem CID: 14851883
• Molecular Formula: C32H20ClN5O2S
• Molecular Weight: 574.07 g/mol
• Exact Mass: 573.10
• IUPAC Name: 5-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]benzo[c][1]benzazepine-6,11-dione
• SMILES: Cc1nnc2n1-c1sc(C#CCn3c(=O)c4ccccc4c(=O)c4ccccc43)cc1C(c1ccccc1Cl)=NC2
• InChI: InChI=1S/C32H20ClN5O2S/c1-19-35-36-28-18-34-29(23-12-4-6-14-26(23)33)25-17-20(41-32(25)38(19)28)9-8-16-37-27-15-7-5-13-24(27)30(39)21-10-2-3-11-22(21)31(37)40/h2-7,10-15,17H,16,18H2,1H3
• InChIKey: YNOKRTBTNJUUOA-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 82.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.07
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]benzo[c][1]benzazepine-6,11-dione?

The IUPAC name of 5-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]benzo[c][1]benzazepine-6,11-dione (CID 14851883) is 5-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]benzo[c][1]benzazepine-6,11-dione.

What is the SMILES notation for 5-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]benzo[c][1]benzazepine-6,11-dione?

The canonical SMILES for 5-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]benzo[c][1]benzazepine-6,11-dione is Cc1nnc2n1-c1sc(C#CCn3c(=O)c4ccccc4c(=O)c4ccccc43)cc1C(c1ccccc1Cl)=NC2.

What is the InChIKey of 5-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]benzo[c][1]benzazepine-6,11-dione?

The InChIKey is YNOKRTBTNJUUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20ClN5O2S/c1-19-35-36-28-18-34-29(23-12-4-6-14-26(23)33)25-17-20(41-32(25)38(19)28)9-8-16-37-27-15-7-5-13-24(27)30(39)21-10-2-3-11-22(21)31(37)40/h2-7,10-15,17H,16,18H2,1H3.

What are the key properties of 5-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]benzo[c][1]benzazepine-6,11-dione?

5-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]benzo[c][1]benzazepine-6,11-dione has a molecular weight of 574.07 g/mol, XLogP of 5.52, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]benzo[c][1]benzazepine-6,11-dione is sourced from PubChem (CID 14851883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).