N-[3-[5-(5-aminopent-1-ynyl)thiophen-2-yl]prop-2-ynyl]-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]acetamide

C31H29ClN6OS2 — CID 172548995

About N-[3-[5-(5-aminopent-1-ynyl)thiophen-2-yl]prop-2-ynyl]-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]acetamide

N-[3-[5-(5-aminopent-1-ynyl)thiophen-2-yl]prop-2-ynyl]-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]acetamide (PubChem CID 172548995) has the molecular formula C31H29ClN6OS2 and a molecular weight of 601.20 g/mol. Its IUPAC name is N-[3-[5-(5-aminopent-1-ynyl)thiophen-2-yl]prop-2-ynyl]-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]acetamide.

Molecular Properties

• Compound Name: N-[3-[5-(5-aminopent-1-ynyl)thiophen-2-yl]prop-2-ynyl]-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]acetamide
• PubChem CID: 172548995
• Molecular Formula: C31H29ClN6OS2
• Molecular Weight: 601.20 g/mol
• Exact Mass: 600.15
• IUPAC Name: N-[3-[5-(5-aminopent-1-ynyl)thiophen-2-yl]prop-2-ynyl]-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]acetamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCC#Cc1ccc(C#CCCCN)s1)c1nnc(C)n1-2
• InChI: InChI=1S/C31H29ClN6OS2/c1-19-20(2)40-31-28(19)29(22-10-12-23(32)13-11-22)35-26(30-37-36-21(3)38(30)31)18-27(39)34-17-7-9-25-15-14-24(41-25)8-5-4-6-16-33/h10-15,26H,4,6,16-18,33H2,1-3H3,(H,34,39)/t26-/m0/s1
• InChIKey: OWFBIODEBVCPMN-SANMLTNESA-N
• XLogP: 5.51
• TPSA: 98.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.20
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(5-aminopent-1-ynyl)thiophen-2-yl]prop-2-ynyl]-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]acetamide?

The IUPAC name of N-[3-[5-(5-aminopent-1-ynyl)thiophen-2-yl]prop-2-ynyl]-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]acetamide (CID 172548995) is N-[3-[5-(5-aminopent-1-ynyl)thiophen-2-yl]prop-2-ynyl]-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]acetamide.

What is the SMILES notation for N-[3-[5-(5-aminopent-1-ynyl)thiophen-2-yl]prop-2-ynyl]-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]acetamide?

The canonical SMILES for N-[3-[5-(5-aminopent-1-ynyl)thiophen-2-yl]prop-2-ynyl]-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]acetamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCC#Cc1ccc(C#CCCCN)s1)c1nnc(C)n1-2.

What is the InChIKey of N-[3-[5-(5-aminopent-1-ynyl)thiophen-2-yl]prop-2-ynyl]-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]acetamide?

The InChIKey is OWFBIODEBVCPMN-SANMLTNESA-N. The full InChI is InChI=1S/C31H29ClN6OS2/c1-19-20(2)40-31-28(19)29(22-10-12-23(32)13-11-22)35-26(30-37-36-21(3)38(30)31)18-27(39)34-17-7-9-25-15-14-24(41-25)8-5-4-6-16-33/h10-15,26H,4,6,16-18,33H2,1-3H3,(H,34,39)/t26-/m0/s1.

What are the key properties of N-[3-[5-(5-aminopent-1-ynyl)thiophen-2-yl]prop-2-ynyl]-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]acetamide?

N-[3-[5-(5-aminopent-1-ynyl)thiophen-2-yl]prop-2-ynyl]-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]acetamide has a molecular weight of 601.20 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(5-aminopent-1-ynyl)thiophen-2-yl]prop-2-ynyl]-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]acetamide is sourced from PubChem (CID 172548995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).