[(5-chloro-2-morpholin-4-yl-4-pyridinyl)-(2,5-difluorophenyl)methyl]-(4-chlorophenyl)-methylidene-λ4-sulfane

C23H20Cl2F2N2OS — CID 142260400

IUPAC[(5-chloro-2-morpholin-4-yl-4-pyridinyl)-(2,5-difluorophenyl)methyl]-(4-chlorophenyl)-methylidene-λ4-sulfane
SMILESC=S(c1ccc(Cl)cc1)C(c1cc(F)ccc1F)c1cc(N2CCOCC2)ncc1Cl
InChIInChI=1S/C23H20Cl2F2N2OS/c1-31(17-5-2-15(24)3-6-17)23(19-12-16(26)4-7-21(19)27)18-13-22(28-14-20(18)25)29-8-10-30-11-9-29/h2-7,12-14,23H,1,8-11H2
InChIKeyIEPWSKXSLALEAT-UHFFFAOYSA-N
MW481.40 g/mol
LogP6.35
Rot. Bonds5

About [(5-chloro-2-morpholin-4-yl-4-pyridinyl)-(2,5-difluorophenyl)methyl]-(4-chlorophenyl)-methylidene-λ4-sulfane

[(5-chloro-2-morpholin-4-yl-4-pyridinyl)-(2,5-difluorophenyl)methyl]-(4-chlorophenyl)-methylidene-λ4-sulfane (PubChem CID 142260400) has the molecular formula C23H20Cl2F2N2OS and a molecular weight of 481.40 g/mol. Its IUPAC name is [(5-chloro-2-morpholin-4-yl-4-pyridinyl)-(2,5-difluorophenyl)methyl]-(4-chlorophenyl)-methylidene-λ4-sulfane.

Molecular Properties

Compound Name[(5-chloro-2-morpholin-4-yl-4-pyridinyl)-(2,5-difluorophenyl)methyl]-(4-chlorophenyl)-methylidene-λ4-sulfane
PubChem CID142260400
Molecular FormulaC23H20Cl2F2N2OS
Molecular Weight481.40 g/mol
Exact Mass480.06
IUPAC Name[(5-chloro-2-morpholin-4-yl-4-pyridinyl)-(2,5-difluorophenyl)methyl]-(4-chlorophenyl)-methylidene-λ4-sulfane
SMILESC=S(c1ccc(Cl)cc1)C(c1cc(F)ccc1F)c1cc(N2CCOCC2)ncc1Cl
InChIInChI=1S/C23H20Cl2F2N2OS/c1-31(17-5-2-15(24)3-6-17)23(19-12-16(26)4-7-21(19)27)18-13-22(28-14-20(18)25)29-8-10-30-11-9-29/h2-7,12-14,23H,1,8-11H2
InChIKeyIEPWSKXSLALEAT-UHFFFAOYSA-N
XLogP6.35
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.40
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5-chloro-2-morpholin-4-yl-4-pyridinyl)-(2,5-difluorophenyl)methyl]-(4-chlorophenyl)-methylidene-λ4-sulfane?
The IUPAC name of [(5-chloro-2-morpholin-4-yl-4-pyridinyl)-(2,5-difluorophenyl)methyl]-(4-chlorophenyl)-methylidene-λ4-sulfane (CID 142260400) is [(5-chloro-2-morpholin-4-yl-4-pyridinyl)-(2,5-difluorophenyl)methyl]-(4-chlorophenyl)-methylidene-λ4-sulfane.
What is the SMILES notation for [(5-chloro-2-morpholin-4-yl-4-pyridinyl)-(2,5-difluorophenyl)methyl]-(4-chlorophenyl)-methylidene-λ4-sulfane?
The canonical SMILES for [(5-chloro-2-morpholin-4-yl-4-pyridinyl)-(2,5-difluorophenyl)methyl]-(4-chlorophenyl)-methylidene-λ4-sulfane is C=S(c1ccc(Cl)cc1)C(c1cc(F)ccc1F)c1cc(N2CCOCC2)ncc1Cl.
What is the InChIKey of [(5-chloro-2-morpholin-4-yl-4-pyridinyl)-(2,5-difluorophenyl)methyl]-(4-chlorophenyl)-methylidene-λ4-sulfane?
The InChIKey is IEPWSKXSLALEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2F2N2OS/c1-31(17-5-2-15(24)3-6-17)23(19-12-16(26)4-7-21(19)27)18-13-22(28-14-20(18)25)29-8-10-30-11-9-29/h2-7,12-14,23H,1,8-11H2.
What are the key properties of [(5-chloro-2-morpholin-4-yl-4-pyridinyl)-(2,5-difluorophenyl)methyl]-(4-chlorophenyl)-methylidene-λ4-sulfane?
[(5-chloro-2-morpholin-4-yl-4-pyridinyl)-(2,5-difluorophenyl)methyl]-(4-chlorophenyl)-methylidene-λ4-sulfane has a molecular weight of 481.40 g/mol, XLogP of 6.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-chloro-2-morpholin-4-yl-4-pyridinyl)-(2,5-difluorophenyl)methyl]-(4-chlorophenyl)-methylidene-λ4-sulfane is sourced from PubChem (CID 142260400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).