methyl (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]prop-2-enoate

About methyl (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]prop-2-enoate

methyl (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]prop-2-enoate (PubChem CID 10767837) has the molecular formula C25H23Cl2NO4S and a molecular weight of 504.44 g/mol. Its IUPAC name is methyl (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Name	methyl (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]prop-2-enoate
PubChem CID	10767837
Molecular Formula	C25H23Cl2NO4S
Molecular Weight	504.44 g/mol
Exact Mass	503.07
IUPAC Name	methyl (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]prop-2-enoate
SMILES	COC(=O)/C=C/c1nc(CSc2c(Cl)cccc2Cl)ccc1OCCc1ccc(OC)cc1
InChI	InChI=1S/C25H23Cl2NO4S/c1-30-19-9-6-17(7-10-19)14-15-32-23-12-8-18(28-22(23)11-13-24(29)31-2)16-33-25-20(26)4-3-5-21(25)27/h3-13H,14-16H2,1-2H3/b13-11+
InChIKey	SDLJAKRJRFEZKG-ACCUITESSA-N
XLogP	6.50
TPSA	57.65 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.44
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]prop-2-enoate (CID 10767837) is methyl (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]prop-2-enoate is COC(=O)/C=C/c1nc(CSc2c(Cl)cccc2Cl)ccc1OCCc1ccc(OC)cc1.

What is the InChIKey of methyl (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]prop-2-enoate?

The InChIKey is SDLJAKRJRFEZKG-ACCUITESSA-N. The full InChI is InChI=1S/C25H23Cl2NO4S/c1-30-19-9-6-17(7-10-19)14-15-32-23-12-8-18(28-22(23)11-13-24(29)31-2)16-33-25-20(26)4-3-5-21(25)27/h3-13H,14-16H2,1-2H3/b13-11+.

What are the key properties of methyl (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]prop-2-enoate?

methyl (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]prop-2-enoate has a molecular weight of 504.44 g/mol, XLogP of 6.50, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]prop-2-enoate is sourced from PubChem (CID 10767837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).