(3S)-3-[4-[[3-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid

C26H27NO3S — CID 134136203

IUPAC(3S)-3-[4-[[3-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CN(C)Cc3ccsc3)c2)cc1
InChIInChI=1S/C26H27NO3S/c1-3-5-24(15-26(28)29)23-8-10-25(11-9-23)30-18-21-7-4-6-20(14-21)16-27(2)17-22-12-13-31-19-22/h4,6-14,19,24H,15-18H2,1-2H3,(H,28,29)/t24-/m0/s1
InChIKeyFMFKPENBJYTRTQ-DEOSSOPVSA-N
MW433.57 g/mol
LogP5.54
Rot. Bonds10

About (3S)-3-[4-[[3-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid

(3S)-3-[4-[[3-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 134136203) has the molecular formula C26H27NO3S and a molecular weight of 433.57 g/mol. Its IUPAC name is (3S)-3-[4-[[3-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[3-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID134136203
Molecular FormulaC26H27NO3S
Molecular Weight433.57 g/mol
Exact Mass433.17
IUPAC Name(3S)-3-[4-[[3-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CN(C)Cc3ccsc3)c2)cc1
InChIInChI=1S/C26H27NO3S/c1-3-5-24(15-26(28)29)23-8-10-25(11-9-23)30-18-21-7-4-6-20(14-21)16-27(2)17-22-12-13-31-19-22/h4,6-14,19,24H,15-18H2,1-2H3,(H,28,29)/t24-/m0/s1
InChIKeyFMFKPENBJYTRTQ-DEOSSOPVSA-N
XLogP5.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.57
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-3-[4-[[3-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid with MolForge

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Related Compounds

1-(4-((4-Phenyl-5-trifluoromethyl-2-thienyl)methoxy)benzyl)azetidine-3-carboxylic acid
CID 10127475
(3S)-3-[4-[[5-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)thiophen-2-yl]methoxy]phenyl]hex-4-ynoic acid
CID 68194743
1-(3-Methyl-4-((4-phenyl-5-(trifluoromethyl)thiophen-2-yl)methoxy)benzyl)azetidine-3-carboxylic acid
CID 10288527
GPR40 Activator 1
CID 52936292
(3S)-3-[4-[[4-methyl-5-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)thiophen-2-yl]methoxy]phenyl]hex-4-ynoic acid
CID 68194465
(3S)-3-[4-[[3-[[thiophen-3-ylmethyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 134139282
1-(4-((4-Phenyl-5-(trifluoromethyl)thiophen-2-yl)methoxy)benzyl)pyrrolidine-3-carboxylic acid
CID 10195325
26-Tert-butyl-13-(2,4,4-trimethylpentan-2-yl)-3,6,9,16,19,22-hexaoxatricyclo[22.3.1.0^{10,15}]octacosa-1(28),10(15),11,13,24,26-hexaene-28-carboxylic acid
CID 11168252
1-(3-Fluoro-4-((4-phenyl-5-(trifluoromethyl)thiophen-2-yl)methoxy)benzyl)azetidine-3-carboxylic acid
CID 11248292
1-(3-Ethyl-4-((4-phenyl-5-(trifluoromethyl)thiophen-2-yl)methoxy)benzyl)azetidine-3-carboxylic acid
CID 11271470
1-(3,5-Dimethyl-4-((4-phenyl-5-(trifluoromethyl)thiophen-2-yl)methoxy)benzyl)azetidine-3-carboxylic acid
CID 11408903
(3S)-3-[4-[[3-[[bis(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 134129919

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[3-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[[3-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (CID 134136203) is (3S)-3-[4-[[3-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[[3-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[[3-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CN(C)Cc3ccsc3)c2)cc1.
What is the InChIKey of (3S)-3-[4-[[3-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is FMFKPENBJYTRTQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H27NO3S/c1-3-5-24(15-26(28)29)23-8-10-25(11-9-23)30-18-21-7-4-6-20(14-21)16-27(2)17-22-12-13-31-19-22/h4,6-14,19,24H,15-18H2,1-2H3,(H,28,29)/t24-/m0/s1.
What are the key properties of (3S)-3-[4-[[3-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[[3-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 433.57 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[3-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 134136203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).