3-[4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]pent-4-enoic acid

C31H32O6S2 — CID 131999422

IUPAC3-[4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]pent-4-enoic acid
SMILESC=CC(CC(=O)O)c1ccc(OCc2ccc3scc(-c4ccc(OCCCS(C)(=O)=O)cc4C)c3c2)cc1
InChIInChI=1S/C31H32O6S2/c1-4-23(18-31(32)33)24-7-9-25(10-8-24)37-19-22-6-13-30-28(17-22)29(20-38-30)27-12-11-26(16-21(27)2)36-14-5-15-39(3,34)35/h4,6-13,16-17,20,23H,1,5,14-15,18-19H2,2-3H3,(H,32,33)
InChIKeyOSPKVJDLVMRTSM-UHFFFAOYSA-N
MW564.73 g/mol
LogP7.01
Rot. Bonds13

About 3-[4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]pent-4-enoic acid

3-[4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]pent-4-enoic acid (PubChem CID 131999422) has the molecular formula C31H32O6S2 and a molecular weight of 564.73 g/mol. Its IUPAC name is 3-[4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]pent-4-enoic acid.

Molecular Properties

Compound Name3-[4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]pent-4-enoic acid
PubChem CID131999422
Molecular FormulaC31H32O6S2
Molecular Weight564.73 g/mol
Exact Mass564.16
IUPAC Name3-[4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]pent-4-enoic acid
SMILESC=CC(CC(=O)O)c1ccc(OCc2ccc3scc(-c4ccc(OCCCS(C)(=O)=O)cc4C)c3c2)cc1
InChIInChI=1S/C31H32O6S2/c1-4-23(18-31(32)33)24-7-9-25(10-8-24)37-19-22-6-13-30-28(17-22)29(20-38-30)27-12-11-26(16-21(27)2)36-14-5-15-39(3,34)35/h4,6-13,16-17,20,23H,1,5,14-15,18-19H2,2-3H3,(H,32,33)
InChIKeyOSPKVJDLVMRTSM-UHFFFAOYSA-N
XLogP7.01
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-3-[4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoate
CID 131747164
(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-(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-[6-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]but-3-enoic acid
CID 145384693
3-[4-[[3-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
CID 121268592
(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-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane
CID 158757356
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-(oxolan-3-yloxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoic acid;sulfane
CID 158056803
[2-methyl-4-[3-methyl-4-[5-[[4-[1-(2H-tetrazol-5-yl)pent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]phenoxy]butan-2-yl] 2,2,2-trifluoroacetate
CID 131986256

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]pent-4-enoic acid?
The IUPAC name of 3-[4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]pent-4-enoic acid (CID 131999422) is 3-[4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]pent-4-enoic acid.
What is the SMILES notation for 3-[4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]pent-4-enoic acid?
The canonical SMILES for 3-[4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]pent-4-enoic acid is C=CC(CC(=O)O)c1ccc(OCc2ccc3scc(-c4ccc(OCCCS(C)(=O)=O)cc4C)c3c2)cc1.
What is the InChIKey of 3-[4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]pent-4-enoic acid?
The InChIKey is OSPKVJDLVMRTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32O6S2/c1-4-23(18-31(32)33)24-7-9-25(10-8-24)37-19-22-6-13-30-28(17-22)29(20-38-30)27-12-11-26(16-21(27)2)36-14-5-15-39(3,34)35/h4,6-13,16-17,20,23H,1,5,14-15,18-19H2,2-3H3,(H,32,33).
What are the key properties of 3-[4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]pent-4-enoic acid?
3-[4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]pent-4-enoic acid has a molecular weight of 564.73 g/mol, XLogP of 7.01, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]pent-4-enoic acid is sourced from PubChem (CID 131999422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).