5-[(2S)-2-[4-[(3-cyclohexyl-7-methyl-1-benzothiophen-5-yl)methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane

C29H33N3OS2 — CID 162167032

IUPAC5-[(2S)-2-[4-[(3-cyclohexyl-7-methyl-1-benzothiophen-5-yl)methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane
SMILESCC#C[C@@H](CC1=NN=NC1)c1ccc(OCc2cc(C)c3scc(C4CCCCC4)c3c2)cc1.S
InChIInChI=1S/C29H31N3OS.H2S/c1-3-7-24(16-25-17-30-32-31-25)22-10-12-26(13-11-22)33-18-21-14-20(2)29-27(15-21)28(19-34-29)23-8-5-4-6-9-23;/h10-15,19,23-24H,4-6,8-9,16-18H2,1-2H3;1H2/t24-;/m0./s1
InChIKeyZNGPVWRKVNXRBE-JIDHJSLPSA-N
MW503.74 g/mol
LogP8.27
Rot. Bonds7

About 5-[(2S)-2-[4-[(3-cyclohexyl-7-methyl-1-benzothiophen-5-yl)methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane

5-[(2S)-2-[4-[(3-cyclohexyl-7-methyl-1-benzothiophen-5-yl)methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane (PubChem CID 162167032) has the molecular formula C29H33N3OS2 and a molecular weight of 503.74 g/mol. Its IUPAC name is 5-[(2S)-2-[4-[(3-cyclohexyl-7-methyl-1-benzothiophen-5-yl)methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane.

Molecular Properties

Compound Name5-[(2S)-2-[4-[(3-cyclohexyl-7-methyl-1-benzothiophen-5-yl)methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane
PubChem CID162167032
Molecular FormulaC29H33N3OS2
Molecular Weight503.74 g/mol
Exact Mass503.21
IUPAC Name5-[(2S)-2-[4-[(3-cyclohexyl-7-methyl-1-benzothiophen-5-yl)methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane
SMILESCC#C[C@@H](CC1=NN=NC1)c1ccc(OCc2cc(C)c3scc(C4CCCCC4)c3c2)cc1.S
InChIInChI=1S/C29H31N3OS.H2S/c1-3-7-24(16-25-17-30-32-31-25)22-10-12-26(13-11-22)33-18-21-14-20(2)29-27(15-21)28(19-34-29)23-8-5-4-6-9-23;/h10-15,19,23-24H,4-6,8-9,16-18H2,1-2H3;1H2/t24-;/m0./s1
InChIKeyZNGPVWRKVNXRBE-JIDHJSLPSA-N
XLogP8.27
TPSA46.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.74
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-[4-[(3-cyclohexyl-7-methyl-1-benzothiophen-5-yl)methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane?
The IUPAC name of 5-[(2S)-2-[4-[(3-cyclohexyl-7-methyl-1-benzothiophen-5-yl)methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane (CID 162167032) is 5-[(2S)-2-[4-[(3-cyclohexyl-7-methyl-1-benzothiophen-5-yl)methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane.
What is the SMILES notation for 5-[(2S)-2-[4-[(3-cyclohexyl-7-methyl-1-benzothiophen-5-yl)methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane?
The canonical SMILES for 5-[(2S)-2-[4-[(3-cyclohexyl-7-methyl-1-benzothiophen-5-yl)methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane is CC#C[C@@H](CC1=NN=NC1)c1ccc(OCc2cc(C)c3scc(C4CCCCC4)c3c2)cc1.S.
What is the InChIKey of 5-[(2S)-2-[4-[(3-cyclohexyl-7-methyl-1-benzothiophen-5-yl)methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane?
The InChIKey is ZNGPVWRKVNXRBE-JIDHJSLPSA-N. The full InChI is InChI=1S/C29H31N3OS.H2S/c1-3-7-24(16-25-17-30-32-31-25)22-10-12-26(13-11-22)33-18-21-14-20(2)29-27(15-21)28(19-34-29)23-8-5-4-6-9-23;/h10-15,19,23-24H,4-6,8-9,16-18H2,1-2H3;1H2/t24-;/m0./s1.
What are the key properties of 5-[(2S)-2-[4-[(3-cyclohexyl-7-methyl-1-benzothiophen-5-yl)methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane?
5-[(2S)-2-[4-[(3-cyclohexyl-7-methyl-1-benzothiophen-5-yl)methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane has a molecular weight of 503.74 g/mol, XLogP of 8.27, 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-[(3-cyclohexyl-7-methyl-1-benzothiophen-5-yl)methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane is sourced from PubChem (CID 162167032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).