ethyl (3S)-3-[4-[[3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate

C30H28O3S — CID 131747139

IUPACethyl (3S)-3-[4-[[3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate
SMILESCC#C[C@@H](CC(=O)OCC)c1ccc(OCc2ccc3scc(-c4ccccc4C)c3c2)cc1
InChIInChI=1S/C30H28O3S/c1-4-8-24(18-30(31)32-5-2)23-12-14-25(15-13-23)33-19-22-11-16-29-27(17-22)28(20-34-29)26-10-7-6-9-21(26)3/h6-7,9-17,20,24H,5,18-19H2,1-3H3/t24-/m0/s1
InChIKeyDXZCLHFMYJDYRH-DEOSSOPVSA-N
MW468.62 g/mol
LogP7.52
Rot. Bonds8

About ethyl (3S)-3-[4-[[3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate

ethyl (3S)-3-[4-[[3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate (PubChem CID 131747139) has the molecular formula C30H28O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is ethyl (3S)-3-[4-[[3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate.

Molecular Properties

Compound Nameethyl (3S)-3-[4-[[3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate
PubChem CID131747139
Molecular FormulaC30H28O3S
Molecular Weight468.62 g/mol
Exact Mass468.18
IUPAC Nameethyl (3S)-3-[4-[[3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate
SMILESCC#C[C@@H](CC(=O)OCC)c1ccc(OCc2ccc3scc(-c4ccccc4C)c3c2)cc1
InChIInChI=1S/C30H28O3S/c1-4-8-24(18-30(31)32-5-2)23-12-14-25(15-13-23)33-19-22-11-16-29-27(17-22)28(20-34-29)26-10-7-6-9-21(26)3/h6-7,9-17,20,24H,5,18-19H2,1-3H3/t24-/m0/s1
InChIKeyDXZCLHFMYJDYRH-DEOSSOPVSA-N
XLogP7.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.62
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
(3S)-3-[4-[[3-(4-hydroxy-2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
CID 121268481
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
3-[4-[[3-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
CID 121268442
(3S)-3-[4-[[2-methyl-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide
CID 131986397
3-[4-[[3-(2-methoxy-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
CID 121268314
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
(3S)-3-[4-[[3-(1-propanoyl-2,3-dihydroindol-4-yl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide
CID 131986129
(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

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[4-[[3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate?
The IUPAC name of ethyl (3S)-3-[4-[[3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate (CID 131747139) is ethyl (3S)-3-[4-[[3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate.
What is the SMILES notation for ethyl (3S)-3-[4-[[3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate?
The canonical SMILES for ethyl (3S)-3-[4-[[3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate is CC#C[C@@H](CC(=O)OCC)c1ccc(OCc2ccc3scc(-c4ccccc4C)c3c2)cc1.
What is the InChIKey of ethyl (3S)-3-[4-[[3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate?
The InChIKey is DXZCLHFMYJDYRH-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H28O3S/c1-4-8-24(18-30(31)32-5-2)23-12-14-25(15-13-23)33-19-22-11-16-29-27(17-22)28(20-34-29)26-10-7-6-9-21(26)3/h6-7,9-17,20,24H,5,18-19H2,1-3H3/t24-/m0/s1.
What are the key properties of ethyl (3S)-3-[4-[[3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate?
ethyl (3S)-3-[4-[[3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate has a molecular weight of 468.62 g/mol, XLogP of 7.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[4-[[3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate is sourced from PubChem (CID 131747139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).