5-[(2S)-2-[4-[[2-iodo-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane

C29H26IN3OS2 — CID 159962298

About 5-[(2S)-2-[4-[[2-iodo-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane

5-[(2S)-2-[4-[[2-iodo-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane (PubChem CID 159962298) has the molecular formula C29H26IN3OS2 and a molecular weight of 623.59 g/mol. Its IUPAC name is 5-[(2S)-2-[4-[[2-iodo-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane.

Molecular Properties

• Compound Name: 5-[(2S)-2-[4-[[2-iodo-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane
• PubChem CID: 159962298
• Molecular Formula: C29H26IN3OS2
• Molecular Weight: 623.59 g/mol
• Exact Mass: 623.06
• IUPAC Name: 5-[(2S)-2-[4-[[2-iodo-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane
• SMILES: CC#C[C@@H](CC1=NN=NC1)c1ccc(OCc2ccc3sc(I)c(-c4ccccc4C)c3c2)cc1.S
• InChI: InChI=1S/C29H24IN3OS.H2S/c1-3-6-22(16-23-17-31-33-32-23)21-10-12-24(13-11-21)34-18-20-9-14-27-26(15-20)28(29(30)35-27)25-8-5-4-7-19(25)2;/h4-5,7-15,22H,16-18H2,1-2H3;1H2/t22-;/m0./s1
• InChIKey: ODMIJCVHZJIZKP-FTBISJDPSA-N
• XLogP: 8.49
• TPSA: 46.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.59
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-[4-[[2-iodo-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane?

The IUPAC name of 5-[(2S)-2-[4-[[2-iodo-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane (CID 159962298) is 5-[(2S)-2-[4-[[2-iodo-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane.

What is the SMILES notation for 5-[(2S)-2-[4-[[2-iodo-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane?

The canonical SMILES for 5-[(2S)-2-[4-[[2-iodo-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane is CC#C[C@@H](CC1=NN=NC1)c1ccc(OCc2ccc3sc(I)c(-c4ccccc4C)c3c2)cc1.S.

What is the InChIKey of 5-[(2S)-2-[4-[[2-iodo-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane?

The InChIKey is ODMIJCVHZJIZKP-FTBISJDPSA-N. The full InChI is InChI=1S/C29H24IN3OS.H2S/c1-3-6-22(16-23-17-31-33-32-23)21-10-12-24(13-11-21)34-18-20-9-14-27-26(15-20)28(29(30)35-27)25-8-5-4-7-19(25)2;/h4-5,7-15,22H,16-18H2,1-2H3;1H2/t22-;/m0./s1.

What are the key properties of 5-[(2S)-2-[4-[[2-iodo-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane?

5-[(2S)-2-[4-[[2-iodo-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane has a molecular weight of 623.59 g/mol, XLogP of 8.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S)-2-[4-[[2-iodo-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane is sourced from PubChem (CID 159962298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).