(E)-3-[6-[[3-(dimethylamino)phenyl]sulfanylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid

C32H40N2O4S — CID 14977955

IUPAC(E)-3-[6-[[3-(dimethylamino)phenyl]sulfanylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid
SMILESCOc1ccc(CCCCCCCCOc2ccc(CSc3cccc(N(C)C)c3)nc2/C=C/C(=O)O)cc1
InChIInChI=1S/C32H40N2O4S/c1-34(2)27-12-10-13-29(23-27)39-24-26-16-20-31(30(33-26)19-21-32(35)36)38-22-9-7-5-4-6-8-11-25-14-17-28(37-3)18-15-25/h10,12-21,23H,4-9,11,22,24H2,1-3H3,(H,35,36)/b21-19+
InChIKeyXMGUQHOUZUGVOE-XUTLUUPISA-N
MW548.75 g/mol
LogP7.51
Rot. Bonds17

About (E)-3-[6-[[3-(dimethylamino)phenyl]sulfanylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid

(E)-3-[6-[[3-(dimethylamino)phenyl]sulfanylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid (PubChem CID 14977955) has the molecular formula C32H40N2O4S and a molecular weight of 548.75 g/mol. Its IUPAC name is (E)-3-[6-[[3-(dimethylamino)phenyl]sulfanylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[[3-(dimethylamino)phenyl]sulfanylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid
PubChem CID14977955
Molecular FormulaC32H40N2O4S
Molecular Weight548.75 g/mol
Exact Mass548.27
IUPAC Name(E)-3-[6-[[3-(dimethylamino)phenyl]sulfanylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid
SMILESCOc1ccc(CCCCCCCCOc2ccc(CSc3cccc(N(C)C)c3)nc2/C=C/C(=O)O)cc1
InChIInChI=1S/C32H40N2O4S/c1-34(2)27-12-10-13-29(23-27)39-24-26-16-20-31(30(33-26)19-21-32(35)36)38-22-9-7-5-4-6-8-11-25-14-17-28(37-3)18-15-25/h10,12-21,23H,4-9,11,22,24H2,1-3H3,(H,35,36)/b21-19+
InChIKeyXMGUQHOUZUGVOE-XUTLUUPISA-N
XLogP7.51
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.75
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[6-[[3-(dimethylamino)phenyl]sulfanylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid with MolForge

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Related Compounds

Ticolubant
CID 6441619
(E)-3-((((6-(2-Carboxyethenyl)-5-((8-(4-methoxyphenyl)octyl)oxy)-2-pyridinyl)methyl)thio)methyl)benzoic acid
CID 6435820
3-{6-(3-Amino-benzenesulfinylmethyl)-3-[8-(4-methoxy-phenyl)-octyloxy]-pyridin-2-yl}-acrylic acid
CID 6439436
(E)-3-{6-(2,6-Dichloro-phenylsulfanylmethyl)-3-[4-(4-methoxy-phenyl)-butoxy]-pyridin-2-yl}-acrylic acid
CID 9958441
3-{6-(2-Carboxy-ethyl)-5-[8-(4-methoxy-phenyl)-octyloxy]-pyridin-2-ylmethylsulfanylmethyl}-benzoic acid
CID 10257351
(E)-3-{6-(2,6-Dichloro-phenylsulfanylmethyl)-3-[2-(4-methoxy-phenyl)-ethoxy]-pyridin-2-yl}-acrylic acid
CID 10529082
(E)-3-[6-(2,6-Dichloro-phenylsulfanylmethyl)-3-(3-phenyl-propoxy)-pyridin-2-yl]-acrylic acid
CID 10648186
(E)-3-{3-[4-(4-Methoxy-phenyl)-butoxy]-6-phenylsulfanylmethyl-pyridin-2-yl}-acrylic acid
CID 10694814
4-{6-((E)-2-Carboxy-vinyl)-5-[8-(4-methoxy-phenyl)-octyloxy]-pyridin-2-ylmethylsulfanylmethyl}-benzoic acid
CID 21765772
4-{6-((E)-2-Carboxy-vinyl)-5-[8-(4-methoxy-phenyl)-octyloxy]-pyridin-2-ylmethanesulfinylmethyl}-benzoic acid
CID 21765774
3-{6-(2-Carboxy-vinyl)-5-[8-(4-methoxy-phenyl)-octyloxy]-pyridin-2-ylmethylsulfanyl}-benzoic acid
CID 9959228
3-[6-((E)-2-Carboxy-vinyl)-5-(8-phenyl-octyloxy)-pyridin-2-ylmethylsulfanylmethyl]-benzoic acid
CID 9984593

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[[3-(dimethylamino)phenyl]sulfanylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[[3-(dimethylamino)phenyl]sulfanylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid (CID 14977955) is (E)-3-[6-[[3-(dimethylamino)phenyl]sulfanylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[[3-(dimethylamino)phenyl]sulfanylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[[3-(dimethylamino)phenyl]sulfanylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid is COc1ccc(CCCCCCCCOc2ccc(CSc3cccc(N(C)C)c3)nc2/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[6-[[3-(dimethylamino)phenyl]sulfanylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid?
The InChIKey is XMGUQHOUZUGVOE-XUTLUUPISA-N. The full InChI is InChI=1S/C32H40N2O4S/c1-34(2)27-12-10-13-29(23-27)39-24-26-16-20-31(30(33-26)19-21-32(35)36)38-22-9-7-5-4-6-8-11-25-14-17-28(37-3)18-15-25/h10,12-21,23H,4-9,11,22,24H2,1-3H3,(H,35,36)/b21-19+.
What are the key properties of (E)-3-[6-[[3-(dimethylamino)phenyl]sulfanylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[[3-(dimethylamino)phenyl]sulfanylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid has a molecular weight of 548.75 g/mol, XLogP of 7.51, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[[3-(dimethylamino)phenyl]sulfanylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 14977955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).