(3S)-3-[4-[[3-(2-methyl-4-methylsulfonylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid;sulfane

C29H28O5S3 — CID 159759882

IUPAC(3S)-3-[4-[[3-(2-methyl-4-methylsulfonylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid;sulfane
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4ccc(S(C)(=O)=O)cc4C)c3c2)cc1.S
InChIInChI=1S/C29H26O5S2.H2S/c1-4-5-22(16-29(30)31)21-7-9-23(10-8-21)34-17-20-6-13-28-26(15-20)27(18-35-28)25-12-11-24(14-19(25)2)36(3,32)33;/h6-15,18,22H,16-17H2,1-3H3,(H,30,31);1H2/t22-;/m0./s1
InChIKeyNESWCTUJNNSMLH-FTBISJDPSA-N
MW552.74 g/mol
LogP6.55
Rot. Bonds8

About (3S)-3-[4-[[3-(2-methyl-4-methylsulfonylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid;sulfane

(3S)-3-[4-[[3-(2-methyl-4-methylsulfonylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid;sulfane (PubChem CID 159759882) has the molecular formula C29H28O5S3 and a molecular weight of 552.74 g/mol. Its IUPAC name is (3S)-3-[4-[[3-(2-methyl-4-methylsulfonylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid;sulfane.

Molecular Properties

Compound Name(3S)-3-[4-[[3-(2-methyl-4-methylsulfonylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid;sulfane
PubChem CID159759882
Molecular FormulaC29H28O5S3
Molecular Weight552.74 g/mol
Exact Mass552.11
IUPAC Name(3S)-3-[4-[[3-(2-methyl-4-methylsulfonylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid;sulfane
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4ccc(S(C)(=O)=O)cc4C)c3c2)cc1.S
InChIInChI=1S/C29H26O5S2.H2S/c1-4-5-22(16-29(30)31)21-7-9-23(10-8-21)34-17-20-6-13-28-26(15-20)27(18-35-28)25-12-11-24(14-19(25)2)36(3,32)33;/h6-15,18,22H,16-17H2,1-3H3,(H,30,31);1H2/t22-;/m0./s1
InChIKeyNESWCTUJNNSMLH-FTBISJDPSA-N
XLogP6.55
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.74
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[4-[[3-(4-hydroxy-2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
CID 121268481
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-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
CID 121268304
3-[4-[[3-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
CID 121268592
ethyl (3S)-3-[4-[[3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate
CID 131747139
3-[4-[[3-(2-methoxy-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
CID 121268314
(3S)-3-[4-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane
CID 158757356
(3S)-3-[4-[[3-[2-methyl-4-(oxolan-3-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane
CID 158056803
(3S)-3-[4-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid
CID 121268489
(3S)-3-[4-[[3-(2,6-dimethylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide
CID 131986284
(3S)-3-[4-[[3-(2-bromophenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide
CID 131986197
ethyl (3S)-3-[4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoate
CID 131747164

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[3-(2-methyl-4-methylsulfonylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid;sulfane?
The IUPAC name of (3S)-3-[4-[[3-(2-methyl-4-methylsulfonylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid;sulfane (CID 159759882) is (3S)-3-[4-[[3-(2-methyl-4-methylsulfonylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid;sulfane.
What is the SMILES notation for (3S)-3-[4-[[3-(2-methyl-4-methylsulfonylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid;sulfane?
The canonical SMILES for (3S)-3-[4-[[3-(2-methyl-4-methylsulfonylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid;sulfane is CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4ccc(S(C)(=O)=O)cc4C)c3c2)cc1.S.
What is the InChIKey of (3S)-3-[4-[[3-(2-methyl-4-methylsulfonylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid;sulfane?
The InChIKey is NESWCTUJNNSMLH-FTBISJDPSA-N. The full InChI is InChI=1S/C29H26O5S2.H2S/c1-4-5-22(16-29(30)31)21-7-9-23(10-8-21)34-17-20-6-13-28-26(15-20)27(18-35-28)25-12-11-24(14-19(25)2)36(3,32)33;/h6-15,18,22H,16-17H2,1-3H3,(H,30,31);1H2/t22-;/m0./s1.
What are the key properties of (3S)-3-[4-[[3-(2-methyl-4-methylsulfonylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid;sulfane?
(3S)-3-[4-[[3-(2-methyl-4-methylsulfonylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid;sulfane has a molecular weight of 552.74 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[3-(2-methyl-4-methylsulfonylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid;sulfane is sourced from PubChem (CID 159759882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).