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-[3-[5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]prop-2-ynyl]acetamide

C30H25ClN6O2S — CID 168938786

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-[3-[5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]prop-2-ynyl]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-[3-[5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]prop-2-ynyl]acetamide (PubChem CID 168938786) has the molecular formula C30H25ClN6O2S and a molecular weight of 569.09 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-[3-[5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]prop-2-ynyl]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-[3-[5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]prop-2-ynyl]acetamide
• PubChem CID: 168938786
• Molecular Formula: C30H25ClN6O2S
• Molecular Weight: 569.09 g/mol
• Exact Mass: 568.14
• 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-[3-[5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]prop-2-ynyl]acetamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCC#Cc1ccc(C#CCO)cn1)c1nnc(C)n1-2
• InChI: InChI=1S/C30H25ClN6O2S/c1-18-19(2)40-30-27(18)28(22-9-11-23(31)12-10-22)34-25(29-36-35-20(3)37(29)30)16-26(39)32-14-4-7-24-13-8-21(17-33-24)6-5-15-38/h8-13,17,25,38H,14-16H2,1-3H3,(H,32,39)/t25-/m0/s1
• InChIKey: GQTJHFNOUSTLBJ-VWLOTQADSA-N
• XLogP: 4.10
• TPSA: 105.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.09
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
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 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-[3-[5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]prop-2-ynyl]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-[3-[5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]prop-2-ynyl]acetamide (CID 168938786) 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-[3-[5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]prop-2-ynyl]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-[3-[5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]prop-2-ynyl]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-[3-[5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]prop-2-ynyl]acetamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCC#Cc1ccc(C#CCO)cn1)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-[3-[5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]prop-2-ynyl]acetamide?

The InChIKey is GQTJHFNOUSTLBJ-VWLOTQADSA-N. The full InChI is InChI=1S/C30H25ClN6O2S/c1-18-19(2)40-30-27(18)28(22-9-11-23(31)12-10-22)34-25(29-36-35-20(3)37(29)30)16-26(39)32-14-4-7-24-13-8-21(17-33-24)6-5-15-38/h8-13,17,25,38H,14-16H2,1-3H3,(H,32,39)/t25-/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-[3-[5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]prop-2-ynyl]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-[3-[5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]prop-2-ynyl]acetamide has a molecular weight of 569.09 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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-[3-[5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]prop-2-ynyl]acetamide is sourced from PubChem (CID 168938786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).