2-[(9S)-7-(4-chlorophenyl)-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]-N-(11-oxatricyclo[6.2.1.02,7]undeca-1,3,5,7,9-pentaen-4-yl)acetamide

C29H22ClN5O2S — CID 155017100

About 2-[(9S)-7-(4-chlorophenyl)-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]-N-(11-oxatricyclo[6.2.1.02,7]undeca-1,3,5,7,9-pentaen-4-yl)acetamide

2-[(9S)-7-(4-chlorophenyl)-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]-N-(11-oxatricyclo[6.2.1.02,7]undeca-1,3,5,7,9-pentaen-4-yl)acetamide (PubChem CID 155017100) has the molecular formula C29H22ClN5O2S and a molecular weight of 540.05 g/mol. Its IUPAC name is 2-[(9S)-7-(4-chlorophenyl)-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]-N-(11-oxatricyclo[6.2.1.02,7]undeca-1,3,5,7,9-pentaen-4-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(9S)-7-(4-chlorophenyl)-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]-N-(11-oxatricyclo[6.2.1.02,7]undeca-1,3,5,7,9-pentaen-4-yl)acetamide
• PubChem CID: 155017100
• Molecular Formula: C29H22ClN5O2S
• Molecular Weight: 540.05 g/mol
• Exact Mass: 539.12
• IUPAC Name: 2-[(9S)-7-(4-chlorophenyl)-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]-N-(11-oxatricyclo[6.2.1.02,7]undeca-1,3,5,7,9-pentaen-4-yl)acetamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc3c4ccc(o4)c3c1)c1nnc(C)n1-2
• InChI: InChI=1S/C29H22ClN5O2S/c1-14-15(2)38-29-26(14)27(17-4-6-18(30)7-5-17)32-22(28-34-33-16(3)35(28)29)13-25(36)31-19-8-9-20-21(12-19)24-11-10-23(20)37-24/h4-12,22H,13H2,1-3H3,(H,31,36)/t22-/m0/s1
• InChIKey: WLCGYPDYQVMVSI-QFIPXVFZSA-N
• XLogP: 7.17
• TPSA: 85.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.05
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-7-(4-chlorophenyl)-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]-N-(11-oxatricyclo[6.2.1.02,7]undeca-1,3,5,7,9-pentaen-4-yl)acetamide?

The IUPAC name of 2-[(9S)-7-(4-chlorophenyl)-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]-N-(11-oxatricyclo[6.2.1.02,7]undeca-1,3,5,7,9-pentaen-4-yl)acetamide (CID 155017100) is 2-[(9S)-7-(4-chlorophenyl)-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]-N-(11-oxatricyclo[6.2.1.02,7]undeca-1,3,5,7,9-pentaen-4-yl)acetamide.

What is the SMILES notation for 2-[(9S)-7-(4-chlorophenyl)-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]-N-(11-oxatricyclo[6.2.1.02,7]undeca-1,3,5,7,9-pentaen-4-yl)acetamide?

The canonical SMILES for 2-[(9S)-7-(4-chlorophenyl)-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]-N-(11-oxatricyclo[6.2.1.02,7]undeca-1,3,5,7,9-pentaen-4-yl)acetamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc3c4ccc(o4)c3c1)c1nnc(C)n1-2.

What is the InChIKey of 2-[(9S)-7-(4-chlorophenyl)-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]-N-(11-oxatricyclo[6.2.1.02,7]undeca-1,3,5,7,9-pentaen-4-yl)acetamide?

The InChIKey is WLCGYPDYQVMVSI-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H22ClN5O2S/c1-14-15(2)38-29-26(14)27(17-4-6-18(30)7-5-17)32-22(28-34-33-16(3)35(28)29)13-25(36)31-19-8-9-20-21(12-19)24-11-10-23(20)37-24/h4-12,22H,13H2,1-3H3,(H,31,36)/t22-/m0/s1.

What are the key properties of 2-[(9S)-7-(4-chlorophenyl)-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]-N-(11-oxatricyclo[6.2.1.02,7]undeca-1,3,5,7,9-pentaen-4-yl)acetamide?

2-[(9S)-7-(4-chlorophenyl)-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]-N-(11-oxatricyclo[6.2.1.02,7]undeca-1,3,5,7,9-pentaen-4-yl)acetamide has a molecular weight of 540.05 g/mol, XLogP of 7.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S)-7-(4-chlorophenyl)-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]-N-(11-oxatricyclo[6.2.1.02,7]undeca-1,3,5,7,9-pentaen-4-yl)acetamide is sourced from PubChem (CID 155017100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).