2-[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]-3H-benzo[de]isoquinolin-1-one

C30H20ClN5OS — CID 14851875

About 2-[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]-3H-benzo[de]isoquinolin-1-one

2-[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]-3H-benzo[de]isoquinolin-1-one (PubChem CID 14851875) has the molecular formula C30H20ClN5OS and a molecular weight of 534.04 g/mol. Its IUPAC name is 2-[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]-3H-benzo[de]isoquinolin-1-one.

Molecular Properties

• Compound Name: 2-[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]-3H-benzo[de]isoquinolin-1-one
• PubChem CID: 14851875
• Molecular Formula: C30H20ClN5OS
• Molecular Weight: 534.04 g/mol
• Exact Mass: 533.11
• IUPAC Name: 2-[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]-3H-benzo[de]isoquinolin-1-one
• SMILES: Cc1nnc2n1-c1sc(C#CCN3Cc4cccc5cccc(c45)C3=O)cc1C(c1ccccc1Cl)=NC2
• InChI: InChI=1S/C30H20ClN5OS/c1-18-33-34-26-16-32-28(22-11-2-3-13-25(22)31)24-15-21(38-30(24)36(18)26)10-6-14-35-17-20-9-4-7-19-8-5-12-23(27(19)20)29(35)37/h2-5,7-9,11-13,15H,14,16-17H2,1H3
• InChIKey: DVHGXORTECZRMT-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 63.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.04
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[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]-3H-benzo[de]isoquinolin-1-one?

The IUPAC name of 2-[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]-3H-benzo[de]isoquinolin-1-one (CID 14851875) is 2-[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]-3H-benzo[de]isoquinolin-1-one.

What is the SMILES notation for 2-[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]-3H-benzo[de]isoquinolin-1-one?

The canonical SMILES for 2-[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]-3H-benzo[de]isoquinolin-1-one is Cc1nnc2n1-c1sc(C#CCN3Cc4cccc5cccc(c45)C3=O)cc1C(c1ccccc1Cl)=NC2.

What is the InChIKey of 2-[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]-3H-benzo[de]isoquinolin-1-one?

The InChIKey is DVHGXORTECZRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20ClN5OS/c1-18-33-34-26-16-32-28(22-11-2-3-13-25(22)31)24-15-21(38-30(24)36(18)26)10-6-14-35-17-20-9-4-7-19-8-5-12-23(27(19)20)29(35)37/h2-5,7-9,11-13,15H,14,16-17H2,1H3.

What are the key properties of 2-[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]-3H-benzo[de]isoquinolin-1-one?

2-[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]-3H-benzo[de]isoquinolin-1-one has a molecular weight of 534.04 g/mol, XLogP of 5.80, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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]-3H-benzo[de]isoquinolin-1-one is sourced from PubChem (CID 14851875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).