(3S)-3-[4-[[3-(2,6-dimethylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide

C29H27NO2S — CID 131986284

IUPAC(3S)-3-[4-[[3-(2,6-dimethylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide
SMILESCC#C[C@@H](CC(N)=O)c1ccc(OCc2ccc3scc(-c4c(C)cccc4C)c3c2)cc1
InChIInChI=1S/C29H27NO2S/c1-4-6-23(16-28(30)31)22-10-12-24(13-11-22)32-17-21-9-14-27-25(15-21)26(18-33-27)29-19(2)7-5-8-20(29)3/h5,7-15,18,23H,16-17H2,1-3H3,(H2,30,31)/t23-/m0/s1
InChIKeyLLJXEASOFHVHRZ-QHCPKHFHSA-N
MW453.61 g/mol
LogP6.75
Rot. Bonds7

About (3S)-3-[4-[[3-(2,6-dimethylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide

(3S)-3-[4-[[3-(2,6-dimethylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide (PubChem CID 131986284) has the molecular formula C29H27NO2S and a molecular weight of 453.61 g/mol. Its IUPAC name is (3S)-3-[4-[[3-(2,6-dimethylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide.

Molecular Properties

Compound Name(3S)-3-[4-[[3-(2,6-dimethylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide
PubChem CID131986284
Molecular FormulaC29H27NO2S
Molecular Weight453.61 g/mol
Exact Mass453.18
IUPAC Name(3S)-3-[4-[[3-(2,6-dimethylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide
SMILESCC#C[C@@H](CC(N)=O)c1ccc(OCc2ccc3scc(-c4c(C)cccc4C)c3c2)cc1
InChIInChI=1S/C29H27NO2S/c1-4-6-23(16-28(30)31)22-10-12-24(13-11-22)32-17-21-9-14-27-25(15-21)26(18-33-27)29-19(2)7-5-8-20(29)3/h5,7-15,18,23H,16-17H2,1-3H3,(H2,30,31)/t23-/m0/s1
InChIKeyLLJXEASOFHVHRZ-QHCPKHFHSA-N
XLogP6.75
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.61
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S)-3-[4-[[3-(2,6-dimethylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-[4-[[3-(2-bromophenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide
CID 131986197
ethyl (3S)-3-[4-[[3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate
CID 131747139
(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-(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-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
3-[4-[[3-(2-methoxy-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
CID 121268314
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]methoxy]phenyl]hex-4-ynoic acid
CID 121268304
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
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-(2,6-dimethylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide?
The IUPAC name of (3S)-3-[4-[[3-(2,6-dimethylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide (CID 131986284) is (3S)-3-[4-[[3-(2,6-dimethylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide.
What is the SMILES notation for (3S)-3-[4-[[3-(2,6-dimethylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide?
The canonical SMILES for (3S)-3-[4-[[3-(2,6-dimethylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide is CC#C[C@@H](CC(N)=O)c1ccc(OCc2ccc3scc(-c4c(C)cccc4C)c3c2)cc1.
What is the InChIKey of (3S)-3-[4-[[3-(2,6-dimethylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide?
The InChIKey is LLJXEASOFHVHRZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H27NO2S/c1-4-6-23(16-28(30)31)22-10-12-24(13-11-22)32-17-21-9-14-27-25(15-21)26(18-33-27)29-19(2)7-5-8-20(29)3/h5,7-15,18,23H,16-17H2,1-3H3,(H2,30,31)/t23-/m0/s1.
What are the key properties of (3S)-3-[4-[[3-(2,6-dimethylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide?
(3S)-3-[4-[[3-(2,6-dimethylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide has a molecular weight of 453.61 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[3-(2,6-dimethylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide is sourced from PubChem (CID 131986284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).