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

C25H25NO3S — CID 134138359

IUPAC(3S)-3-[4-[[3-[(thiophen-3-ylmethylamino)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CNCc3ccsc3)c2)cc1
InChIInChI=1S/C25H25NO3S/c1-2-4-23(14-25(27)28)22-7-9-24(10-8-22)29-17-20-6-3-5-19(13-20)15-26-16-21-11-12-30-18-21/h3,5-13,18,23,26H,14-17H2,1H3,(H,27,28)/t23-/m0/s1
InChIKeyFYRHESFAFIUCSB-QHCPKHFHSA-N
MW419.55 g/mol
LogP5.20
Rot. Bonds10

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

(3S)-3-[4-[[3-[(thiophen-3-ylmethylamino)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 134138359) has the molecular formula C25H25NO3S and a molecular weight of 419.55 g/mol. Its IUPAC name is (3S)-3-[4-[[3-[(thiophen-3-ylmethylamino)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[3-[(thiophen-3-ylmethylamino)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID134138359
Molecular FormulaC25H25NO3S
Molecular Weight419.55 g/mol
Exact Mass419.16
IUPAC Name(3S)-3-[4-[[3-[(thiophen-3-ylmethylamino)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CNCc3ccsc3)c2)cc1
InChIInChI=1S/C25H25NO3S/c1-2-4-23(14-25(27)28)22-7-9-24(10-8-22)29-17-20-6-3-5-19(13-20)15-26-16-21-11-12-30-18-21/h3,5-13,18,23,26H,14-17H2,1H3,(H,27,28)/t23-/m0/s1
InChIKeyFYRHESFAFIUCSB-QHCPKHFHSA-N
XLogP5.20
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.55
LogP ≤ 55.20
H-Bond Donors ≤ 52
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-[[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
(1S,2S)-N-((R)-2-Hydroxy-1-(4-((S)-2-methylbutoxy)phenyl)ethyl)-2-(thiophen-2-yl)cyclopropanecarboxamide
CID 51348369
(2R)-2-benzyl-3-[4-propoxy-3-[[(4-thiophen-2-ylbenzoyl)amino]methyl]phenyl]propanoic acid
CID 56929501
1-(3-Ethyl-4-((4-phenyl-5-(trifluoromethyl)thiophen-2-yl)methoxy)benzyl)azetidine-3-carboxylic acid
CID 11271470
5-(4-((4-Phenyl-5-(trifluoromethyl)thiophen-2-yl)methoxy)phenyl)pyrrolidine-3-carboxylic acid
CID 44413274
2-(5-(4-((4-Phenyl-5-(trifluoromethyl)thiophen-2-yl)methoxy)phenyl)pyrrolidin-3-yl)acetic acid
CID 44413415
trans-(1S,2S)-N-[(1R)-2-hydroxy-1-[4-(2-methylpropoxy)phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide
CID 118730014
(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-[(thiophen-3-ylmethylamino)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[[3-[(thiophen-3-ylmethylamino)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (CID 134138359) is (3S)-3-[4-[[3-[(thiophen-3-ylmethylamino)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[[3-[(thiophen-3-ylmethylamino)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[[3-[(thiophen-3-ylmethylamino)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CNCc3ccsc3)c2)cc1.
What is the InChIKey of (3S)-3-[4-[[3-[(thiophen-3-ylmethylamino)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is FYRHESFAFIUCSB-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H25NO3S/c1-2-4-23(14-25(27)28)22-7-9-24(10-8-22)29-17-20-6-3-5-19(13-20)15-26-16-21-11-12-30-18-21/h3,5-13,18,23,26H,14-17H2,1H3,(H,27,28)/t23-/m0/s1.
What are the key properties of (3S)-3-[4-[[3-[(thiophen-3-ylmethylamino)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[[3-[(thiophen-3-ylmethylamino)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 419.55 g/mol, XLogP of 5.20, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[3-[(thiophen-3-ylmethylamino)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 134138359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).