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

C28H29NO5S2 — CID 134137203

IUPAC(3S)-3-[4-[[3-[[cyclopropylsulfonyl(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)C3CC3)c2)cc1
InChIInChI=1S/C28H29NO5S2/c1-2-4-25(16-28(30)31)24-7-9-26(10-8-24)34-19-22-6-3-5-21(15-22)17-29(18-23-13-14-35-20-23)36(32,33)27-11-12-27/h3,5-10,13-15,20,25,27H,11-12,16-19H2,1H3,(H,30,31)/t25-/m0/s1
InChIKeyUIGAAZRVTFQJBH-VWLOTQADSA-N
MW523.68 g/mol
LogP5.40
Rot. Bonds12

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

(3S)-3-[4-[[3-[[cyclopropylsulfonyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 134137203) has the molecular formula C28H29NO5S2 and a molecular weight of 523.68 g/mol. Its IUPAC name is (3S)-3-[4-[[3-[[cyclopropylsulfonyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[3-[[cyclopropylsulfonyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID134137203
Molecular FormulaC28H29NO5S2
Molecular Weight523.68 g/mol
Exact Mass523.15
IUPAC Name(3S)-3-[4-[[3-[[cyclopropylsulfonyl(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)C3CC3)c2)cc1
InChIInChI=1S/C28H29NO5S2/c1-2-4-25(16-28(30)31)24-7-9-26(10-8-24)34-19-22-6-3-5-21(15-22)17-29(18-23-13-14-35-20-23)36(32,33)27-11-12-27/h3,5-10,13-15,20,25,27H,11-12,16-19H2,1H3,(H,30,31)/t25-/m0/s1
InChIKeyUIGAAZRVTFQJBH-VWLOTQADSA-N
XLogP5.40
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.68
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

GPR40 Activator 1
CID 52936292
(3S)-3-[4-[[3-[[thiophen-3-ylmethyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 134139282
(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-[[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
(3S)-3-[4-[[3-[(thiophen-3-ylmethylamino)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 134138359
(3S)-3-[4-[[3-[[(1,1-dioxothian-4-yl)-(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 134138706
(3S)-3-[4-[[3-[[ethylsulfonyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 134139119

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[3-[[cyclopropylsulfonyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[[3-[[cyclopropylsulfonyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (CID 134137203) is (3S)-3-[4-[[3-[[cyclopropylsulfonyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[[3-[[cyclopropylsulfonyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[[3-[[cyclopropylsulfonyl(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)C3CC3)c2)cc1.
What is the InChIKey of (3S)-3-[4-[[3-[[cyclopropylsulfonyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is UIGAAZRVTFQJBH-VWLOTQADSA-N. The full InChI is InChI=1S/C28H29NO5S2/c1-2-4-25(16-28(30)31)24-7-9-26(10-8-24)34-19-22-6-3-5-21(15-22)17-29(18-23-13-14-35-20-23)36(32,33)27-11-12-27/h3,5-10,13-15,20,25,27H,11-12,16-19H2,1H3,(H,30,31)/t25-/m0/s1.
What are the key properties of (3S)-3-[4-[[3-[[cyclopropylsulfonyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[[3-[[cyclopropylsulfonyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 523.68 g/mol, XLogP of 5.40, 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-[[cyclopropylsulfonyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 134137203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).