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

C27H29NO5S2 — CID 134139119

IUPAC(3S)-3-[4-[[3-[[ethylsulfonyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CN(Cc3ccsc3)S(=O)(=O)CC)c2)cc1
InChIInChI=1S/C27H29NO5S2/c1-3-6-25(16-27(29)30)24-9-11-26(12-10-24)33-19-22-8-5-7-21(15-22)17-28(35(31,32)4-2)18-23-13-14-34-20-23/h5,7-15,20,25H,4,16-19H2,1-2H3,(H,29,30)/t25-/m0/s1
InChIKeyNCEYLUIGKIPDAZ-VWLOTQADSA-N
MW511.67 g/mol
LogP5.26
Rot. Bonds12

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

(3S)-3-[4-[[3-[[ethylsulfonyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 134139119) has the molecular formula C27H29NO5S2 and a molecular weight of 511.67 g/mol. Its IUPAC name is (3S)-3-[4-[[3-[[ethylsulfonyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[3-[[ethylsulfonyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID134139119
Molecular FormulaC27H29NO5S2
Molecular Weight511.67 g/mol
Exact Mass511.15
IUPAC Name(3S)-3-[4-[[3-[[ethylsulfonyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CN(Cc3ccsc3)S(=O)(=O)CC)c2)cc1
InChIInChI=1S/C27H29NO5S2/c1-3-6-25(16-27(29)30)24-9-11-26(12-10-24)33-19-22-8-5-7-21(15-22)17-28(35(31,32)4-2)18-23-13-14-34-20-23/h5,7-15,20,25H,4,16-19H2,1-2H3,(H,29,30)/t25-/m0/s1
InChIKeyNCEYLUIGKIPDAZ-VWLOTQADSA-N
XLogP5.26
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
3-[5-[[3-[2,6-Dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]thiophen-2-yl]hex-4-ynoic acid
CID 137648780
(3S)-3-[4-[[3-[[bis(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 134129919
(3S)-3-[4-[[3-[[(1-methylpiperidin-4-yl)-(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 134134768
(3S)-3-[4-[[3-[[2-methylpropyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 134136015
(3S)-3-[4-[[3-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 134136203
(3S)-3-[4-[[3-[[cyclopropylsulfonyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 134137203
(3S)-3-[4-[[3-[[cyclopropylmethyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 134137248
(S)-3-(4-((3-((Isopropyl(thiophen-3-ylmethyl)amino)methyl)benzyl)oxy)phenyl)hex-4-ynoic acid Calcium Salt
CID 134137873
(3S)-3-[4-[[3-[[propan-2-yl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 134137874

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[3-[[ethylsulfonyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[[3-[[ethylsulfonyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (CID 134139119) is (3S)-3-[4-[[3-[[ethylsulfonyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[[3-[[ethylsulfonyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[[3-[[ethylsulfonyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CN(Cc3ccsc3)S(=O)(=O)CC)c2)cc1.
What is the InChIKey of (3S)-3-[4-[[3-[[ethylsulfonyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is NCEYLUIGKIPDAZ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29NO5S2/c1-3-6-25(16-27(29)30)24-9-11-26(12-10-24)33-19-22-8-5-7-21(15-22)17-28(35(31,32)4-2)18-23-13-14-34-20-23/h5,7-15,20,25H,4,16-19H2,1-2H3,(H,29,30)/t25-/m0/s1.
What are the key properties of (3S)-3-[4-[[3-[[ethylsulfonyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[[3-[[ethylsulfonyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 511.67 g/mol, XLogP of 5.26, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[3-[[ethylsulfonyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 134139119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).