5-[2-(3,4-dichlorophenyl)-2-oxoethoxy]-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyran-4-one

C19H14Cl2N2O4S — CID 53245563

IUPAC5-[2-(3,4-dichlorophenyl)-2-oxoethoxy]-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyran-4-one
SMILESCc1ccnc(SCc2cc(=O)c(OCC(=O)c3ccc(Cl)c(Cl)c3)co2)n1
InChIInChI=1S/C19H14Cl2N2O4S/c1-11-4-5-22-19(23-11)28-10-13-7-16(24)18(9-26-13)27-8-17(25)12-2-3-14(20)15(21)6-12/h2-7,9H,8,10H2,1H3
InChIKeyVELHQWWTKJVRMK-UHFFFAOYSA-N
MW437.30 g/mol
LogP4.60
Rot. Bonds7

About 5-[2-(3,4-dichlorophenyl)-2-oxoethoxy]-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyran-4-one

5-[2-(3,4-dichlorophenyl)-2-oxoethoxy]-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyran-4-one (PubChem CID 53245563) has the molecular formula C19H14Cl2N2O4S and a molecular weight of 437.30 g/mol. Its IUPAC name is 5-[2-(3,4-dichlorophenyl)-2-oxoethoxy]-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyran-4-one.

Molecular Properties

Compound Name5-[2-(3,4-dichlorophenyl)-2-oxoethoxy]-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyran-4-one
PubChem CID53245563
Molecular FormulaC19H14Cl2N2O4S
Molecular Weight437.30 g/mol
Exact Mass436.01
IUPAC Name5-[2-(3,4-dichlorophenyl)-2-oxoethoxy]-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyran-4-one
SMILESCc1ccnc(SCc2cc(=O)c(OCC(=O)c3ccc(Cl)c(Cl)c3)co2)n1
InChIInChI=1S/C19H14Cl2N2O4S/c1-11-4-5-22-19(23-11)28-10-13-7-16(24)18(9-26-13)27-8-17(25)12-2-3-14(20)15(21)6-12/h2-7,9H,8,10H2,1H3
InChIKeyVELHQWWTKJVRMK-UHFFFAOYSA-N
XLogP4.60
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.30
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dichlorophenyl)-2-oxoethoxy]-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyran-4-one?
The IUPAC name of 5-[2-(3,4-dichlorophenyl)-2-oxoethoxy]-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyran-4-one (CID 53245563) is 5-[2-(3,4-dichlorophenyl)-2-oxoethoxy]-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyran-4-one.
What is the SMILES notation for 5-[2-(3,4-dichlorophenyl)-2-oxoethoxy]-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyran-4-one?
The canonical SMILES for 5-[2-(3,4-dichlorophenyl)-2-oxoethoxy]-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyran-4-one is Cc1ccnc(SCc2cc(=O)c(OCC(=O)c3ccc(Cl)c(Cl)c3)co2)n1.
What is the InChIKey of 5-[2-(3,4-dichlorophenyl)-2-oxoethoxy]-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyran-4-one?
The InChIKey is VELHQWWTKJVRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N2O4S/c1-11-4-5-22-19(23-11)28-10-13-7-16(24)18(9-26-13)27-8-17(25)12-2-3-14(20)15(21)6-12/h2-7,9H,8,10H2,1H3.
What are the key properties of 5-[2-(3,4-dichlorophenyl)-2-oxoethoxy]-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyran-4-one?
5-[2-(3,4-dichlorophenyl)-2-oxoethoxy]-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyran-4-one has a molecular weight of 437.30 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dichlorophenyl)-2-oxoethoxy]-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyran-4-one is sourced from PubChem (CID 53245563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).