2-(2-chlorophenyl)sulfanyl-5-(2,6-dichloro-3-pyrimidin-5-ylphenyl)-3-hydroxycyclohex-2-en-1-one

C22H15Cl3N2O2S — CID 122178671

IUPAC2-(2-chlorophenyl)sulfanyl-5-(2,6-dichloro-3-pyrimidin-5-ylphenyl)-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CC(c2c(Cl)ccc(-c3cncnc3)c2Cl)CC(O)=C1Sc1ccccc1Cl
InChIInChI=1S/C22H15Cl3N2O2S/c23-15-3-1-2-4-19(15)30-22-17(28)7-12(8-18(22)29)20-16(24)6-5-14(21(20)25)13-9-26-11-27-10-13/h1-6,9-12,28H,7-8H2
InChIKeyDDNZZRVXNUQUOD-UHFFFAOYSA-N
MW477.80 g/mol
LogP7.11
Rot. Bonds4

About 2-(2-chlorophenyl)sulfanyl-5-(2,6-dichloro-3-pyrimidin-5-ylphenyl)-3-hydroxycyclohex-2-en-1-one

2-(2-chlorophenyl)sulfanyl-5-(2,6-dichloro-3-pyrimidin-5-ylphenyl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 122178671) has the molecular formula C22H15Cl3N2O2S and a molecular weight of 477.80 g/mol. Its IUPAC name is 2-(2-chlorophenyl)sulfanyl-5-(2,6-dichloro-3-pyrimidin-5-ylphenyl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)sulfanyl-5-(2,6-dichloro-3-pyrimidin-5-ylphenyl)-3-hydroxycyclohex-2-en-1-one
PubChem CID122178671
Molecular FormulaC22H15Cl3N2O2S
Molecular Weight477.80 g/mol
Exact Mass475.99
IUPAC Name2-(2-chlorophenyl)sulfanyl-5-(2,6-dichloro-3-pyrimidin-5-ylphenyl)-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CC(c2c(Cl)ccc(-c3cncnc3)c2Cl)CC(O)=C1Sc1ccccc1Cl
InChIInChI=1S/C22H15Cl3N2O2S/c23-15-3-1-2-4-19(15)30-22-17(28)7-12(8-18(22)29)20-16(24)6-5-14(21(20)25)13-9-26-11-27-10-13/h1-6,9-12,28H,7-8H2
InChIKeyDDNZZRVXNUQUOD-UHFFFAOYSA-N
XLogP7.11
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.80
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)sulfanyl-5-(2,6-dichloro-3-pyrimidin-5-ylphenyl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-(2-chlorophenyl)sulfanyl-5-(2,6-dichloro-3-pyrimidin-5-ylphenyl)-3-hydroxycyclohex-2-en-1-one (CID 122178671) is 2-(2-chlorophenyl)sulfanyl-5-(2,6-dichloro-3-pyrimidin-5-ylphenyl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-(2-chlorophenyl)sulfanyl-5-(2,6-dichloro-3-pyrimidin-5-ylphenyl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-(2-chlorophenyl)sulfanyl-5-(2,6-dichloro-3-pyrimidin-5-ylphenyl)-3-hydroxycyclohex-2-en-1-one is O=C1CC(c2c(Cl)ccc(-c3cncnc3)c2Cl)CC(O)=C1Sc1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)sulfanyl-5-(2,6-dichloro-3-pyrimidin-5-ylphenyl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is DDNZZRVXNUQUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl3N2O2S/c23-15-3-1-2-4-19(15)30-22-17(28)7-12(8-18(22)29)20-16(24)6-5-14(21(20)25)13-9-26-11-27-10-13/h1-6,9-12,28H,7-8H2.
What are the key properties of 2-(2-chlorophenyl)sulfanyl-5-(2,6-dichloro-3-pyrimidin-5-ylphenyl)-3-hydroxycyclohex-2-en-1-one?
2-(2-chlorophenyl)sulfanyl-5-(2,6-dichloro-3-pyrimidin-5-ylphenyl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 477.80 g/mol, XLogP of 7.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)sulfanyl-5-(2,6-dichloro-3-pyrimidin-5-ylphenyl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 122178671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).