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

C29H27NO2S — CID 131986397

IUPAC(3S)-3-[4-[[2-methyl-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide
SMILESCC#C[C@@H](CC(N)=O)c1ccc(OCc2ccc3sc(C)c(-c4ccccc4C)c3c2)cc1
InChIInChI=1S/C29H27NO2S/c1-4-7-23(17-28(30)31)22-11-13-24(14-12-22)32-18-21-10-15-27-26(16-21)29(20(3)33-27)25-9-6-5-8-19(25)2/h5-6,8-16,23H,17-18H2,1-3H3,(H2,30,31)/t23-/m0/s1
InChIKeyRAZFRWWQASOZEH-QHCPKHFHSA-N
MW453.61 g/mol
LogP6.75
Rot. Bonds7

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

(3S)-3-[4-[[2-methyl-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide (PubChem CID 131986397) has the molecular formula C29H27NO2S and a molecular weight of 453.61 g/mol. Its IUPAC name is (3S)-3-[4-[[2-methyl-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide.

Molecular Properties

Compound Name(3S)-3-[4-[[2-methyl-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide
PubChem CID131986397
Molecular FormulaC29H27NO2S
Molecular Weight453.61 g/mol
Exact Mass453.18
IUPAC Name(3S)-3-[4-[[2-methyl-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide
SMILESCC#C[C@@H](CC(N)=O)c1ccc(OCc2ccc3sc(C)c(-c4ccccc4C)c3c2)cc1
InChIInChI=1S/C29H27NO2S/c1-4-7-23(17-28(30)31)22-11-13-24(14-12-22)32-18-21-10-15-27-26(16-21)29(20(3)33-27)25-9-6-5-8-19(25)2/h5-6,8-16,23H,17-18H2,1-3H3,(H2,30,31)/t23-/m0/s1
InChIKeyRAZFRWWQASOZEH-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-[[2-methyl-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide with MolForge

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Related Compounds

(3S)-3-[4-[[3-(2,6-dimethylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide
CID 131986284
ethyl (3S)-3-[4-[[3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate
CID 131747139
(3S)-3-[4-[[3-(2-bromophenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide
CID 131986197
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-(2-methylphenyl)-2-methylsulfonyl-1-benzothiophen-5-yl]methoxy]phenyl]pent-3-ynyl]-4H-triazole;sulfane
CID 158728789
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
(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-(4-hydroxy-2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
CID 121268481
(3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid
CID 59132754
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-methylsulfonylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid;sulfane
CID 159759882
3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 16726098

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[2-methyl-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide?
The IUPAC name of (3S)-3-[4-[[2-methyl-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide (CID 131986397) is (3S)-3-[4-[[2-methyl-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide.
What is the SMILES notation for (3S)-3-[4-[[2-methyl-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide?
The canonical SMILES for (3S)-3-[4-[[2-methyl-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide is CC#C[C@@H](CC(N)=O)c1ccc(OCc2ccc3sc(C)c(-c4ccccc4C)c3c2)cc1.
What is the InChIKey of (3S)-3-[4-[[2-methyl-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide?
The InChIKey is RAZFRWWQASOZEH-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H27NO2S/c1-4-7-23(17-28(30)31)22-11-13-24(14-12-22)32-18-21-10-15-27-26(16-21)29(20(3)33-27)25-9-6-5-8-19(25)2/h5-6,8-16,23H,17-18H2,1-3H3,(H2,30,31)/t23-/m0/s1.
What are the key properties of (3S)-3-[4-[[2-methyl-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide?
(3S)-3-[4-[[2-methyl-3-(2-methylphenyl)-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-[[2-methyl-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide is sourced from PubChem (CID 131986397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).