2-[2-[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]ethynyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol

C30H27ClN4O2S — CID 14851917

About 2-[2-[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]ethynyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol

2-[2-[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]ethynyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol (PubChem CID 14851917) has the molecular formula C30H27ClN4O2S and a molecular weight of 543.09 g/mol. Its IUPAC name is 2-[2-[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]ethynyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol.

Molecular Properties

• Compound Name: 2-[2-[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]ethynyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol
• PubChem CID: 14851917
• Molecular Formula: C30H27ClN4O2S
• Molecular Weight: 543.09 g/mol
• Exact Mass: 542.15
• IUPAC Name: 2-[2-[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]ethynyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol
• SMILES: Cc1c(C)c2c(c(C)c1O)CCC(C)(C#Cc1cc3c(s1)-n1c(C)nnc1CN=C3c1ccccc1Cl)O2
• InChI: InChI=1S/C30H27ClN4O2S/c1-16-17(2)28-21(18(3)27(16)36)11-13-30(5,37-28)12-10-20-14-23-26(22-8-6-7-9-24(22)31)32-15-25-34-33-19(4)35(25)29(23)38-20/h6-9,14,36H,11,13,15H2,1-5H3
• InChIKey: ATPWYCAXVNKUNL-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 72.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.09
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[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]ethynyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol?

The IUPAC name of 2-[2-[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]ethynyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol (CID 14851917) is 2-[2-[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]ethynyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol.

What is the SMILES notation for 2-[2-[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]ethynyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol?

The canonical SMILES for 2-[2-[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]ethynyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol is Cc1c(C)c2c(c(C)c1O)CCC(C)(C#Cc1cc3c(s1)-n1c(C)nnc1CN=C3c1ccccc1Cl)O2.

What is the InChIKey of 2-[2-[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]ethynyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol?

The InChIKey is ATPWYCAXVNKUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN4O2S/c1-16-17(2)28-21(18(3)27(16)36)11-13-30(5,37-28)12-10-20-14-23-26(22-8-6-7-9-24(22)31)32-15-25-34-33-19(4)35(25)29(23)38-20/h6-9,14,36H,11,13,15H2,1-5H3.

What are the key properties of 2-[2-[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]ethynyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol?

2-[2-[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]ethynyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol has a molecular weight of 543.09 g/mol, XLogP of 6.41, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[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]ethynyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol is sourced from PubChem (CID 14851917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).