3-(4-methoxy-2-methylphenyl)-5-[[4-[(2S)-1-(4H-triazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]thieno[2,3-c]pyridine;sulfane

C29H28N4O2S2 — CID 162068158

IUPAC3-(4-methoxy-2-methylphenyl)-5-[[4-[(2S)-1-(4H-triazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]thieno[2,3-c]pyridine;sulfane
SMILESCC#C[C@@H](CC1=NN=NC1)c1ccc(OCc2cc3c(-c4ccc(OC)cc4C)csc3cn2)cc1.S
InChIInChI=1S/C29H26N4O2S.H2S/c1-4-5-21(13-22-15-31-33-32-22)20-6-8-24(9-7-20)35-17-23-14-27-28(18-36-29(27)16-30-23)26-11-10-25(34-3)12-19(26)2;/h6-12,14,16,18,21H,13,15,17H2,1-3H3;1H2/t21-;/m0./s1
InChIKeyZASLZQZJKHKWRW-BOXHHOBZSA-N
MW528.70 g/mol
LogP7.29
Rot. Bonds8

About 3-(4-methoxy-2-methylphenyl)-5-[[4-[(2S)-1-(4H-triazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]thieno[2,3-c]pyridine;sulfane

3-(4-methoxy-2-methylphenyl)-5-[[4-[(2S)-1-(4H-triazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]thieno[2,3-c]pyridine;sulfane (PubChem CID 162068158) has the molecular formula C29H28N4O2S2 and a molecular weight of 528.70 g/mol. Its IUPAC name is 3-(4-methoxy-2-methylphenyl)-5-[[4-[(2S)-1-(4H-triazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]thieno[2,3-c]pyridine;sulfane.

Molecular Properties

Compound Name3-(4-methoxy-2-methylphenyl)-5-[[4-[(2S)-1-(4H-triazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]thieno[2,3-c]pyridine;sulfane
PubChem CID162068158
Molecular FormulaC29H28N4O2S2
Molecular Weight528.70 g/mol
Exact Mass528.17
IUPAC Name3-(4-methoxy-2-methylphenyl)-5-[[4-[(2S)-1-(4H-triazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]thieno[2,3-c]pyridine;sulfane
SMILESCC#C[C@@H](CC1=NN=NC1)c1ccc(OCc2cc3c(-c4ccc(OC)cc4C)csc3cn2)cc1.S
InChIInChI=1S/C29H26N4O2S.H2S/c1-4-5-21(13-22-15-31-33-32-22)20-6-8-24(9-7-20)35-17-23-14-27-28(18-36-29(27)16-30-23)26-11-10-25(34-3)12-19(26)2;/h6-12,14,16,18,21H,13,15,17H2,1-3H3;1H2/t21-;/m0./s1
InChIKeyZASLZQZJKHKWRW-BOXHHOBZSA-N
XLogP7.29
TPSA68.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.70
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3-(4-methoxy-2-methylphenyl)-5-[[4-[(2S)-1-(4H-triazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]thieno[2,3-c]pyridine;sulfane?
The IUPAC name of 3-(4-methoxy-2-methylphenyl)-5-[[4-[(2S)-1-(4H-triazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]thieno[2,3-c]pyridine;sulfane (CID 162068158) is 3-(4-methoxy-2-methylphenyl)-5-[[4-[(2S)-1-(4H-triazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]thieno[2,3-c]pyridine;sulfane.
What is the SMILES notation for 3-(4-methoxy-2-methylphenyl)-5-[[4-[(2S)-1-(4H-triazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]thieno[2,3-c]pyridine;sulfane?
The canonical SMILES for 3-(4-methoxy-2-methylphenyl)-5-[[4-[(2S)-1-(4H-triazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]thieno[2,3-c]pyridine;sulfane is CC#C[C@@H](CC1=NN=NC1)c1ccc(OCc2cc3c(-c4ccc(OC)cc4C)csc3cn2)cc1.S.
What is the InChIKey of 3-(4-methoxy-2-methylphenyl)-5-[[4-[(2S)-1-(4H-triazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]thieno[2,3-c]pyridine;sulfane?
The InChIKey is ZASLZQZJKHKWRW-BOXHHOBZSA-N. The full InChI is InChI=1S/C29H26N4O2S.H2S/c1-4-5-21(13-22-15-31-33-32-22)20-6-8-24(9-7-20)35-17-23-14-27-28(18-36-29(27)16-30-23)26-11-10-25(34-3)12-19(26)2;/h6-12,14,16,18,21H,13,15,17H2,1-3H3;1H2/t21-;/m0./s1.
What are the key properties of 3-(4-methoxy-2-methylphenyl)-5-[[4-[(2S)-1-(4H-triazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]thieno[2,3-c]pyridine;sulfane?
3-(4-methoxy-2-methylphenyl)-5-[[4-[(2S)-1-(4H-triazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]thieno[2,3-c]pyridine;sulfane has a molecular weight of 528.70 g/mol, XLogP of 7.29, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-2-methylphenyl)-5-[[4-[(2S)-1-(4H-triazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]thieno[2,3-c]pyridine;sulfane is sourced from PubChem (CID 162068158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).