(E)-2-(1,3-benzodioxol-5-yl)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid

C22H15NO5S — CID 10669001

IUPAC(E)-2-(1,3-benzodioxol-5-yl)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid
SMILESN#Cc1ccc(OCc2ccsc2)cc1/C=C(/C(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H15NO5S/c23-10-16-1-3-18(26-11-14-5-6-29-12-14)7-17(16)8-19(22(24)25)15-2-4-20-21(9-15)28-13-27-20/h1-9,12H,11,13H2,(H,24,25)/b19-8+
InChIKeyGDQDVXMTUXPLTQ-UFWORHAWSA-N
MW405.43 g/mol
LogP4.55
Rot. Bonds6

About (E)-2-(1,3-benzodioxol-5-yl)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid

(E)-2-(1,3-benzodioxol-5-yl)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid (PubChem CID 10669001) has the molecular formula C22H15NO5S and a molecular weight of 405.43 g/mol. Its IUPAC name is (E)-2-(1,3-benzodioxol-5-yl)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(1,3-benzodioxol-5-yl)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid
PubChem CID10669001
Molecular FormulaC22H15NO5S
Molecular Weight405.43 g/mol
Exact Mass405.07
IUPAC Name(E)-2-(1,3-benzodioxol-5-yl)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid
SMILESN#Cc1ccc(OCc2ccsc2)cc1/C=C(/C(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H15NO5S/c23-10-16-1-3-18(26-11-14-5-6-29-12-14)7-17(16)8-19(22(24)25)15-2-4-20-21(9-15)28-13-27-20/h1-9,12H,11,13H2,(H,24,25)/b19-8+
InChIKeyGDQDVXMTUXPLTQ-UFWORHAWSA-N
XLogP4.55
TPSA88.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (E)-2-(1,3-benzodioxol-5-yl)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid with MolForge

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Related Compounds

RO5101576
CID 25192022
(E)-3-[2-Cyano-5-(thiophen-3-ylmethoxy)-phenyl]-2-phenyl-acrylic acid
CID 10406285
(E)-3-[2-Cyano-5-(thiophen-3-ylmethoxy)-phenyl]-2-o-tolyl-acrylic acid
CID 10595639
4-(1,3-Benzodioxol-5-yl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one
CID 25058354
(E)-3-[2-Cyano-5-(thiophen-3-ylmethoxy)-phenyl]-2-(3-methoxy-phenyl)-acrylic acid
CID 10620470
(E)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-2-(4-methoxyphenyl)prop-2-enoic acid
CID 11794795
3-[2-Cyano-5-(thiophen-3-ylmethoxy)phenyl]-2-phenylprop-2-enoic acid
CID 49823723
2-[[2-[2-[(E)-2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]thiophen-3-yl]-5-methoxyphenoxy]methyl]benzoic acid
CID 44213835
methyl (E)-2-(1,3-benzodioxol-5-yl)-3-thiophen-2-ylprop-2-enoate
CID 10891520
3-(1,3-Benzodioxol-5-yl)-5-hydroxy-5-phenyl-4-(thiophen-2-ylmethyl)furan-2-one
CID 9908520
3-[(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)oxy]-3-oxo-2-thiophen-3-ylpropanoic acid
CID 21510984
3-(1,3-Benzodioxol-5-yl)-5-hydroxy-5-phenyl-4-(thiophen-3-ylmethyl)furan-2-one
CID 54012593

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzodioxol-5-yl)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-(1,3-benzodioxol-5-yl)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid (CID 10669001) is (E)-2-(1,3-benzodioxol-5-yl)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-(1,3-benzodioxol-5-yl)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-(1,3-benzodioxol-5-yl)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid is N#Cc1ccc(OCc2ccsc2)cc1/C=C(/C(=O)O)c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-2-(1,3-benzodioxol-5-yl)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid?
The InChIKey is GDQDVXMTUXPLTQ-UFWORHAWSA-N. The full InChI is InChI=1S/C22H15NO5S/c23-10-16-1-3-18(26-11-14-5-6-29-12-14)7-17(16)8-19(22(24)25)15-2-4-20-21(9-15)28-13-27-20/h1-9,12H,11,13H2,(H,24,25)/b19-8+.
What are the key properties of (E)-2-(1,3-benzodioxol-5-yl)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid?
(E)-2-(1,3-benzodioxol-5-yl)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid has a molecular weight of 405.43 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzodioxol-5-yl)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 10669001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).