4-[[4-[2-chloro-5-[[4-[(2S)-1-(4H-triazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]-3-methylphenoxy]methyl]-1,1-dioxothian-4-ol;sulfane

C35H36ClN3O5S3 — CID 161263725

IUPAC4-[[4-[2-chloro-5-[[4-[(2S)-1-(4H-triazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]-3-methylphenoxy]methyl]-1,1-dioxothian-4-ol;sulfane
SMILESCC#C[C@@H](CC1=NN=NC1)c1ccc(OCc2ccc3sc(Cl)c(-c4ccc(OCC5(O)CCS(=O)(=O)CC5)cc4C)c3c2)cc1.S
InChIInChI=1S/C35H34ClN3O5S2.H2S/c1-3-4-26(19-27-20-37-39-38-27)25-6-8-28(9-7-25)43-21-24-5-12-32-31(18-24)33(34(36)45-32)30-11-10-29(17-23(30)2)44-22-35(40)13-15-46(41,42)16-14-35;/h5-12,17-18,26,40H,13-16,19-22H2,1-2H3;1H2/t26-;/m0./s1
InChIKeyVCWZQDFSRFPRIW-SNYZSRNZSA-N
MW710.34 g/mol
LogP7.86
Rot. Bonds10

About 4-[[4-[2-chloro-5-[[4-[(2S)-1-(4H-triazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]-3-methylphenoxy]methyl]-1,1-dioxothian-4-ol;sulfane

4-[[4-[2-chloro-5-[[4-[(2S)-1-(4H-triazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]-3-methylphenoxy]methyl]-1,1-dioxothian-4-ol;sulfane (PubChem CID 161263725) has the molecular formula C35H36ClN3O5S3 and a molecular weight of 710.34 g/mol. Its IUPAC name is 4-[[4-[2-chloro-5-[[4-[(2S)-1-(4H-triazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]-3-methylphenoxy]methyl]-1,1-dioxothian-4-ol;sulfane.

Molecular Properties

Compound Name4-[[4-[2-chloro-5-[[4-[(2S)-1-(4H-triazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]-3-methylphenoxy]methyl]-1,1-dioxothian-4-ol;sulfane
PubChem CID161263725
Molecular FormulaC35H36ClN3O5S3
Molecular Weight710.34 g/mol
Exact Mass709.15
IUPAC Name4-[[4-[2-chloro-5-[[4-[(2S)-1-(4H-triazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]-3-methylphenoxy]methyl]-1,1-dioxothian-4-ol;sulfane
SMILESCC#C[C@@H](CC1=NN=NC1)c1ccc(OCc2ccc3sc(Cl)c(-c4ccc(OCC5(O)CCS(=O)(=O)CC5)cc4C)c3c2)cc1.S
InChIInChI=1S/C35H34ClN3O5S2.H2S/c1-3-4-26(19-27-20-37-39-38-27)25-6-8-28(9-7-25)43-21-24-5-12-32-31(18-24)33(34(36)45-32)30-11-10-29(17-23(30)2)44-22-35(40)13-15-46(41,42)16-14-35;/h5-12,17-18,26,40H,13-16,19-22H2,1-2H3;1H2/t26-;/m0./s1
InChIKeyVCWZQDFSRFPRIW-SNYZSRNZSA-N
XLogP7.86
TPSA109.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.34
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[4-[2-chloro-5-[[4-[(2S)-1-(4H-triazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]-3-methylphenoxy]methyl]-1,1-dioxothian-4-ol;sulfane with MolForge

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Related Compounds

5-[(2S)-2-[4-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-methyl-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole
CID 158578305
5-[(2S)-2-[4-[[3-(2-methylphenyl)-2-methylsulfonyl-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane
CID 158728789
5-[(2S)-2-[4-[[2-iodo-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane
CID 159962298
methyl 3-[4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate
CID 121271661
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
5-[(2S)-2-[4-[(3-cyclohexyl-7-methyl-1-benzothiophen-5-yl)methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane
CID 162167032
(3S)-3-[4-[[2-methyl-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide
CID 131986397
(3S)-3-[4-[[3-(4-hydroxy-2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
CID 121268481
(3S)-3-[4-[[3-(2,6-dimethylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide
CID 131986284
3-[4-[[3-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
CID 121268442
(3S)-3-[4-[[3-(2-methyl-4-methylsulfonylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid;sulfane
CID 159759882
3-[4-[[3-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
CID 121268592

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-chloro-5-[[4-[(2S)-1-(4H-triazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]-3-methylphenoxy]methyl]-1,1-dioxothian-4-ol;sulfane?
The IUPAC name of 4-[[4-[2-chloro-5-[[4-[(2S)-1-(4H-triazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]-3-methylphenoxy]methyl]-1,1-dioxothian-4-ol;sulfane (CID 161263725) is 4-[[4-[2-chloro-5-[[4-[(2S)-1-(4H-triazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]-3-methylphenoxy]methyl]-1,1-dioxothian-4-ol;sulfane.
What is the SMILES notation for 4-[[4-[2-chloro-5-[[4-[(2S)-1-(4H-triazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]-3-methylphenoxy]methyl]-1,1-dioxothian-4-ol;sulfane?
The canonical SMILES for 4-[[4-[2-chloro-5-[[4-[(2S)-1-(4H-triazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]-3-methylphenoxy]methyl]-1,1-dioxothian-4-ol;sulfane is CC#C[C@@H](CC1=NN=NC1)c1ccc(OCc2ccc3sc(Cl)c(-c4ccc(OCC5(O)CCS(=O)(=O)CC5)cc4C)c3c2)cc1.S.
What is the InChIKey of 4-[[4-[2-chloro-5-[[4-[(2S)-1-(4H-triazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]-3-methylphenoxy]methyl]-1,1-dioxothian-4-ol;sulfane?
The InChIKey is VCWZQDFSRFPRIW-SNYZSRNZSA-N. The full InChI is InChI=1S/C35H34ClN3O5S2.H2S/c1-3-4-26(19-27-20-37-39-38-27)25-6-8-28(9-7-25)43-21-24-5-12-32-31(18-24)33(34(36)45-32)30-11-10-29(17-23(30)2)44-22-35(40)13-15-46(41,42)16-14-35;/h5-12,17-18,26,40H,13-16,19-22H2,1-2H3;1H2/t26-;/m0./s1.
What are the key properties of 4-[[4-[2-chloro-5-[[4-[(2S)-1-(4H-triazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]-3-methylphenoxy]methyl]-1,1-dioxothian-4-ol;sulfane?
4-[[4-[2-chloro-5-[[4-[(2S)-1-(4H-triazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]-3-methylphenoxy]methyl]-1,1-dioxothian-4-ol;sulfane has a molecular weight of 710.34 g/mol, XLogP of 7.86, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-chloro-5-[[4-[(2S)-1-(4H-triazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]-3-methylphenoxy]methyl]-1,1-dioxothian-4-ol;sulfane is sourced from PubChem (CID 161263725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).