(E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[(4-fluorophenyl)methoxy]-2-pyridinyl]prop-2-enoate

C22H15Cl2FNO3S- — CID 19037974

IUPAC(E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[(4-fluorophenyl)methoxy]-2-pyridinyl]prop-2-enoate
SMILESO=C([O-])/C=C/c1nc(CSc2c(Cl)cccc2Cl)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C22H16Cl2FNO3S/c23-17-2-1-3-18(24)22(17)30-13-16-8-10-20(19(26-16)9-11-21(27)28)29-12-14-4-6-15(25)7-5-14/h1-11H,12-13H2,(H,27,28)/p-1/b11-9+
InChIKeyCHDOYCYCRUYHFH-PKNBQFBNSA-M
MW463.34 g/mol
LogP5.16
Rot. Bonds8

About (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[(4-fluorophenyl)methoxy]-2-pyridinyl]prop-2-enoate

(E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[(4-fluorophenyl)methoxy]-2-pyridinyl]prop-2-enoate (PubChem CID 19037974) has the molecular formula C22H15Cl2FNO3S- and a molecular weight of 463.34 g/mol. Its IUPAC name is (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[(4-fluorophenyl)methoxy]-2-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[(4-fluorophenyl)methoxy]-2-pyridinyl]prop-2-enoate
PubChem CID19037974
Molecular FormulaC22H15Cl2FNO3S-
Molecular Weight463.34 g/mol
Exact Mass462.01
IUPAC Name(E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[(4-fluorophenyl)methoxy]-2-pyridinyl]prop-2-enoate
SMILESO=C([O-])/C=C/c1nc(CSc2c(Cl)cccc2Cl)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C22H16Cl2FNO3S/c23-17-2-1-3-18(24)22(17)30-13-16-8-10-20(19(26-16)9-11-21(27)28)29-12-14-4-6-15(25)7-5-14/h1-11H,12-13H2,(H,27,28)/p-1/b11-9+
InChIKeyCHDOYCYCRUYHFH-PKNBQFBNSA-M
XLogP5.16
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.34
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[(4-fluorophenyl)methoxy]-2-pyridinyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[3-[2-(4-fluorophenyl)ethoxy]-6-[(2,4,6-trichlorophenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoate
CID 19037986
lithium (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoate
CID 23671022
(E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]prop-2-enoic acid
CID 10529082
methyl (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]prop-2-enoate
CID 10767837
sodium 3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]propanoate
CID 23713241
3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]propanoic acid
CID 19037982
(E)-3-[6-[(2,6-dimethoxyphenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid
CID 19037969
3-[6-[(2,6-dimethylphenyl)sulfanylmethyl]-3-(2-phenylethoxy)-2-pyridinyl]prop-2-enamide
CID 56628519
2-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-3-[4-(4-fluorophenyl)butoxy]prop-2-enoic acid
CID 67584936
3-[4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoate
CID 53456323
3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 900841
(E)-3-[6-[(3-chlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid
CID 19027963

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[(4-fluorophenyl)methoxy]-2-pyridinyl]prop-2-enoate?
The IUPAC name of (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[(4-fluorophenyl)methoxy]-2-pyridinyl]prop-2-enoate (CID 19037974) is (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[(4-fluorophenyl)methoxy]-2-pyridinyl]prop-2-enoate.
What is the SMILES notation for (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[(4-fluorophenyl)methoxy]-2-pyridinyl]prop-2-enoate?
The canonical SMILES for (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[(4-fluorophenyl)methoxy]-2-pyridinyl]prop-2-enoate is O=C([O-])/C=C/c1nc(CSc2c(Cl)cccc2Cl)ccc1OCc1ccc(F)cc1.
What is the InChIKey of (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[(4-fluorophenyl)methoxy]-2-pyridinyl]prop-2-enoate?
The InChIKey is CHDOYCYCRUYHFH-PKNBQFBNSA-M. The full InChI is InChI=1S/C22H16Cl2FNO3S/c23-17-2-1-3-18(24)22(17)30-13-16-8-10-20(19(26-16)9-11-21(27)28)29-12-14-4-6-15(25)7-5-14/h1-11H,12-13H2,(H,27,28)/p-1/b11-9+.
What are the key properties of (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[(4-fluorophenyl)methoxy]-2-pyridinyl]prop-2-enoate?
(E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[(4-fluorophenyl)methoxy]-2-pyridinyl]prop-2-enoate has a molecular weight of 463.34 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[(4-fluorophenyl)methoxy]-2-pyridinyl]prop-2-enoate is sourced from PubChem (CID 19037974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).