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

C30H29N3O3S3 — CID 158728789

IUPAC5-[(2S)-2-[4-[[3-(2-methylphenyl)-2-methylsulfonyl-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane
SMILESCC#C[C@@H](CC1=NN=NC1)c1ccc(OCc2ccc3sc(S(C)(=O)=O)c(-c4ccccc4C)c3c2)cc1.S
InChIInChI=1S/C30H27N3O3S2.H2S/c1-4-7-23(17-24-18-31-33-32-24)22-11-13-25(14-12-22)36-19-21-10-15-28-27(16-21)29(30(37-28)38(3,34)35)26-9-6-5-8-20(26)2;/h5-6,8-16,23H,17-19H2,1-3H3;1H2/t23-;/m0./s1
InChIKeyIKVLBDAPCKTMAW-BQAIUKQQSA-N
MW575.78 g/mol
LogP7.29
Rot. Bonds8

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

5-[(2S)-2-[4-[[3-(2-methylphenyl)-2-methylsulfonyl-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane (PubChem CID 158728789) has the molecular formula C30H29N3O3S3 and a molecular weight of 575.78 g/mol. Its IUPAC name is 5-[(2S)-2-[4-[[3-(2-methylphenyl)-2-methylsulfonyl-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane.

Molecular Properties

Compound Name5-[(2S)-2-[4-[[3-(2-methylphenyl)-2-methylsulfonyl-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane
PubChem CID158728789
Molecular FormulaC30H29N3O3S3
Molecular Weight575.78 g/mol
Exact Mass575.14
IUPAC Name5-[(2S)-2-[4-[[3-(2-methylphenyl)-2-methylsulfonyl-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane
SMILESCC#C[C@@H](CC1=NN=NC1)c1ccc(OCc2ccc3sc(S(C)(=O)=O)c(-c4ccccc4C)c3c2)cc1.S
InChIInChI=1S/C30H27N3O3S2.H2S/c1-4-7-23(17-24-18-31-33-32-24)22-11-13-25(14-12-22)36-19-21-10-15-28-27(16-21)29(30(37-28)38(3,34)35)26-9-6-5-8-20(26)2;/h5-6,8-16,23H,17-19H2,1-3H3;1H2/t23-;/m0./s1
InChIKeyIKVLBDAPCKTMAW-BQAIUKQQSA-N
XLogP7.29
TPSA80.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.78
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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Related Compounds

5-[(2S)-2-[4-[[2-iodo-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane
CID 159962298
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
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
(3S)-3-[4-[[2-methyl-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide
CID 131986397
5-[(2S)-2-[4-[(3-cyclohexyl-7-methyl-1-benzothiophen-5-yl)methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane
CID 162167032
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
ethyl (3S)-3-[4-[[3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate
CID 131747139
(3S)-3-[4-[[3-(2-methyl-4-methylsulfonylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid;sulfane
CID 159759882
(3S)-3-[4-[[3-(2,6-dimethylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide
CID 131986284
N-[4-methyl-3-[5-[[4-[1-(2H-tetrazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]phenyl]methanesulfonamide
CID 131986143
(3S)-3-[4-[[3-(4-hydroxy-2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
CID 121268481
5-[(2S)-2-[4-[[7-chloro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-2H-tetrazole
CID 131986297

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-[4-[[3-(2-methylphenyl)-2-methylsulfonyl-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane?
The IUPAC name of 5-[(2S)-2-[4-[[3-(2-methylphenyl)-2-methylsulfonyl-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane (CID 158728789) is 5-[(2S)-2-[4-[[3-(2-methylphenyl)-2-methylsulfonyl-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane.
What is the SMILES notation for 5-[(2S)-2-[4-[[3-(2-methylphenyl)-2-methylsulfonyl-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane?
The canonical SMILES for 5-[(2S)-2-[4-[[3-(2-methylphenyl)-2-methylsulfonyl-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane is CC#C[C@@H](CC1=NN=NC1)c1ccc(OCc2ccc3sc(S(C)(=O)=O)c(-c4ccccc4C)c3c2)cc1.S.
What is the InChIKey of 5-[(2S)-2-[4-[[3-(2-methylphenyl)-2-methylsulfonyl-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane?
The InChIKey is IKVLBDAPCKTMAW-BQAIUKQQSA-N. The full InChI is InChI=1S/C30H27N3O3S2.H2S/c1-4-7-23(17-24-18-31-33-32-24)22-11-13-25(14-12-22)36-19-21-10-15-28-27(16-21)29(30(37-28)38(3,34)35)26-9-6-5-8-20(26)2;/h5-6,8-16,23H,17-19H2,1-3H3;1H2/t23-;/m0./s1.
What are the key properties of 5-[(2S)-2-[4-[[3-(2-methylphenyl)-2-methylsulfonyl-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane?
5-[(2S)-2-[4-[[3-(2-methylphenyl)-2-methylsulfonyl-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane has a molecular weight of 575.78 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 5-[(2S)-2-[4-[[3-(2-methylphenyl)-2-methylsulfonyl-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane is sourced from PubChem (CID 158728789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).