1-(4-chlorophenyl)-2-[5-(1-methylimidazol-2-yl)sulfanyl-4-phenylpyrimidin-2-yl]sulfanylethanone

C22H17ClN4OS2 — CID 2745160

IUPAC1-(4-chlorophenyl)-2-[5-(1-methylimidazol-2-yl)sulfanyl-4-phenylpyrimidin-2-yl]sulfanylethanone
SMILESCn1ccnc1Sc1cnc(SCC(=O)c2ccc(Cl)cc2)nc1-c1ccccc1
InChIInChI=1S/C22H17ClN4OS2/c1-27-12-11-24-22(27)30-19-13-25-21(26-20(19)16-5-3-2-4-6-16)29-14-18(28)15-7-9-17(23)10-8-15/h2-13H,14H2,1H3
InChIKeyFHNVHELENSJDAH-UHFFFAOYSA-N
MW452.99 g/mol
LogP5.66
Rot. Bonds7

About 1-(4-chlorophenyl)-2-[5-(1-methylimidazol-2-yl)sulfanyl-4-phenylpyrimidin-2-yl]sulfanylethanone

1-(4-chlorophenyl)-2-[5-(1-methylimidazol-2-yl)sulfanyl-4-phenylpyrimidin-2-yl]sulfanylethanone (PubChem CID 2745160) has the molecular formula C22H17ClN4OS2 and a molecular weight of 452.99 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[5-(1-methylimidazol-2-yl)sulfanyl-4-phenylpyrimidin-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[5-(1-methylimidazol-2-yl)sulfanyl-4-phenylpyrimidin-2-yl]sulfanylethanone
PubChem CID2745160
Molecular FormulaC22H17ClN4OS2
Molecular Weight452.99 g/mol
Exact Mass452.05
IUPAC Name1-(4-chlorophenyl)-2-[5-(1-methylimidazol-2-yl)sulfanyl-4-phenylpyrimidin-2-yl]sulfanylethanone
SMILESCn1ccnc1Sc1cnc(SCC(=O)c2ccc(Cl)cc2)nc1-c1ccccc1
InChIInChI=1S/C22H17ClN4OS2/c1-27-12-11-24-22(27)30-19-13-25-21(26-20(19)16-5-3-2-4-6-16)29-14-18(28)15-7-9-17(23)10-8-15/h2-13H,14H2,1H3
InChIKeyFHNVHELENSJDAH-UHFFFAOYSA-N
XLogP5.66
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.99
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[5-(1-methylimidazol-2-yl)sulfanyl-4-phenylpyrimidin-2-yl]sulfanylethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[5-(1-methylimidazol-2-yl)sulfanyl-4-phenylpyrimidin-2-yl]sulfanylethanone (CID 2745160) is 1-(4-chlorophenyl)-2-[5-(1-methylimidazol-2-yl)sulfanyl-4-phenylpyrimidin-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[5-(1-methylimidazol-2-yl)sulfanyl-4-phenylpyrimidin-2-yl]sulfanylethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[5-(1-methylimidazol-2-yl)sulfanyl-4-phenylpyrimidin-2-yl]sulfanylethanone is Cn1ccnc1Sc1cnc(SCC(=O)c2ccc(Cl)cc2)nc1-c1ccccc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[5-(1-methylimidazol-2-yl)sulfanyl-4-phenylpyrimidin-2-yl]sulfanylethanone?
The InChIKey is FHNVHELENSJDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4OS2/c1-27-12-11-24-22(27)30-19-13-25-21(26-20(19)16-5-3-2-4-6-16)29-14-18(28)15-7-9-17(23)10-8-15/h2-13H,14H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-[5-(1-methylimidazol-2-yl)sulfanyl-4-phenylpyrimidin-2-yl]sulfanylethanone?
1-(4-chlorophenyl)-2-[5-(1-methylimidazol-2-yl)sulfanyl-4-phenylpyrimidin-2-yl]sulfanylethanone has a molecular weight of 452.99 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[5-(1-methylimidazol-2-yl)sulfanyl-4-phenylpyrimidin-2-yl]sulfanylethanone is sourced from PubChem (CID 2745160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).