(E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-(3-phenylpropoxy)-2-pyridinyl]prop-2-enoic acid

C24H21Cl2NO3S — CID 10648186

IUPAC(E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-(3-phenylpropoxy)-2-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nc(CSc2c(Cl)cccc2Cl)ccc1OCCCc1ccccc1
InChIInChI=1S/C24H21Cl2NO3S/c25-19-9-4-10-20(26)24(19)31-16-18-11-13-22(21(27-18)12-14-23(28)29)30-15-5-8-17-6-2-1-3-7-17/h1-4,6-7,9-14H,5,8,15-16H2,(H,28,29)/b14-12+
InChIKeyZBJZQPYWLMODSY-WYMLVPIESA-N
MW474.41 g/mol
LogP6.79
Rot. Bonds10

About (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-(3-phenylpropoxy)-2-pyridinyl]prop-2-enoic acid

(E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-(3-phenylpropoxy)-2-pyridinyl]prop-2-enoic acid (PubChem CID 10648186) has the molecular formula C24H21Cl2NO3S and a molecular weight of 474.41 g/mol. Its IUPAC name is (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-(3-phenylpropoxy)-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-(3-phenylpropoxy)-2-pyridinyl]prop-2-enoic acid
PubChem CID10648186
Molecular FormulaC24H21Cl2NO3S
Molecular Weight474.41 g/mol
Exact Mass473.06
IUPAC Name(E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-(3-phenylpropoxy)-2-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nc(CSc2c(Cl)cccc2Cl)ccc1OCCCc1ccccc1
InChIInChI=1S/C24H21Cl2NO3S/c25-19-9-4-10-20(26)24(19)31-16-18-11-13-22(21(27-18)12-14-23(28)29)30-15-5-8-17-6-2-1-3-7-17/h1-4,6-7,9-14H,5,8,15-16H2,(H,28,29)/b14-12+
InChIKeyZBJZQPYWLMODSY-WYMLVPIESA-N
XLogP6.79
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.41
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ticolubant
CID 6441619
(E)-3-{6-(2,6-Dichloro-phenylsulfanylmethyl)-3-[4-(4-methoxy-phenyl)-butoxy]-pyridin-2-yl}-acrylic acid
CID 9958441
(E)-3-{6-(2,6-Dichloro-phenylsulfanylmethyl)-3-[2-(4-methoxy-phenyl)-ethoxy]-pyridin-2-yl}-acrylic acid
CID 10529082
(E)-3-[3-[2-(4-Chloro-phenyl)-ethoxy]-6-(2,6-dichloro-phenylsulfanylmethyl)-pyridin-2-yl]-acrylic acid
CID 10529241
(E)-3-{3-[4-(4-Methoxy-phenyl)-butoxy]-6-phenylsulfanylmethyl-pyridin-2-yl}-acrylic acid
CID 10694814
(E)-3-[6-(2,6-Dichloro-phenylsulfanylmethyl)-3-(4-fluoro-benzyloxy)-pyridin-2-yl]-acrylic acid
CID 11798329
(E)-3-{6-(2,6-Dichloro-phenylsulfanylmethyl)-3-[2-(4-fluoro-phenyl)-ethoxy]-pyridin-2-yl}-acrylic acid
CID 11798848
3-{6-(3-Amino-phenylsulfanylmethyl)-3-[8-(4-methoxy-phenyl)-octyloxy]-pyridin-2-yl}-acrylic acid
CID 14977931
3-{3-[8-(4-Methoxy-phenyl)-octyloxy]-6-phenylsulfanylmethyl-pyridin-2-yl}-acrylic acid
CID 14977939
3-{6-(3-Dimethylamino-phenylsulfanylmethyl)-3-[8-(4-methoxy-phenyl)-octyloxy]-pyridin-2-yl}-acrylic acid
CID 14977955
3-[6-(3-Amino-phenylsulfanylmethyl)-3-(8-phenyl-octyloxy)-pyridin-2-yl]-acrylic acid
CID 14977957
3-[6-(3-Amino-benzenesulfinylmethyl)-3-(8-phenyl-octyloxy)-pyridin-2-yl]-acrylic acid
CID 14977959

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-(3-phenylpropoxy)-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-(3-phenylpropoxy)-2-pyridinyl]prop-2-enoic acid (CID 10648186) is (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-(3-phenylpropoxy)-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-(3-phenylpropoxy)-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-(3-phenylpropoxy)-2-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1nc(CSc2c(Cl)cccc2Cl)ccc1OCCCc1ccccc1.
What is the InChIKey of (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-(3-phenylpropoxy)-2-pyridinyl]prop-2-enoic acid?
The InChIKey is ZBJZQPYWLMODSY-WYMLVPIESA-N. The full InChI is InChI=1S/C24H21Cl2NO3S/c25-19-9-4-10-20(26)24(19)31-16-18-11-13-22(21(27-18)12-14-23(28)29)30-15-5-8-17-6-2-1-3-7-17/h1-4,6-7,9-14H,5,8,15-16H2,(H,28,29)/b14-12+.
What are the key properties of (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-(3-phenylpropoxy)-2-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-(3-phenylpropoxy)-2-pyridinyl]prop-2-enoic acid has a molecular weight of 474.41 g/mol, XLogP of 6.79, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-(3-phenylpropoxy)-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 10648186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).