1-(4-chlorophenyl)-2-[5-(3-methyl-1,2-oxazol-5-yl)-4-thiophen-2-ylpyrimidin-2-yl]sulfanylethanone

C20H14ClN3O2S2 — CID 46950745

IUPAC1-(4-chlorophenyl)-2-[5-(3-methyl-1,2-oxazol-5-yl)-4-thiophen-2-ylpyrimidin-2-yl]sulfanylethanone
SMILESCc1cc(-c2cnc(SCC(=O)c3ccc(Cl)cc3)nc2-c2cccs2)on1
InChIInChI=1S/C20H14ClN3O2S2/c1-12-9-17(26-24-12)15-10-22-20(23-19(15)18-3-2-8-27-18)28-11-16(25)13-4-6-14(21)7-5-13/h2-10H,11H2,1H3
InChIKeyXGRJBBKGGYWEKY-UHFFFAOYSA-N
MW427.94 g/mol
LogP5.80
Rot. Bonds6

About 1-(4-chlorophenyl)-2-[5-(3-methyl-1,2-oxazol-5-yl)-4-thiophen-2-ylpyrimidin-2-yl]sulfanylethanone

1-(4-chlorophenyl)-2-[5-(3-methyl-1,2-oxazol-5-yl)-4-thiophen-2-ylpyrimidin-2-yl]sulfanylethanone (PubChem CID 46950745) has the molecular formula C20H14ClN3O2S2 and a molecular weight of 427.94 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[5-(3-methyl-1,2-oxazol-5-yl)-4-thiophen-2-ylpyrimidin-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[5-(3-methyl-1,2-oxazol-5-yl)-4-thiophen-2-ylpyrimidin-2-yl]sulfanylethanone
PubChem CID46950745
Molecular FormulaC20H14ClN3O2S2
Molecular Weight427.94 g/mol
Exact Mass427.02
IUPAC Name1-(4-chlorophenyl)-2-[5-(3-methyl-1,2-oxazol-5-yl)-4-thiophen-2-ylpyrimidin-2-yl]sulfanylethanone
SMILESCc1cc(-c2cnc(SCC(=O)c3ccc(Cl)cc3)nc2-c2cccs2)on1
InChIInChI=1S/C20H14ClN3O2S2/c1-12-9-17(26-24-12)15-10-22-20(23-19(15)18-3-2-8-27-18)28-11-16(25)13-4-6-14(21)7-5-13/h2-10H,11H2,1H3
InChIKeyXGRJBBKGGYWEKY-UHFFFAOYSA-N
XLogP5.80
TPSA68.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.94
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-chlorophenyl)-2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylethanone
CID 20938878
1-(4-chlorophenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 82018277
cyclopentyl-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)-4-thiophen-2-ylpyrimidin-2-yl]piperidin-1-yl]methanone
CID 92554719
1-(4-chlorophenyl)-2-(6-thiophen-2-ylpyridazin-3-yl)sulfanylethanone
CID 20900471
5-(3-methyl-1,2-oxazol-5-yl)-N-(1-pyridin-3-ylethyl)-4-thiophen-2-ylpyrimidin-2-amine
CID 110214971
2-[[4-(4-chlorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone
CID 2042680
1-(3,4-difluorophenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17454504
N-(2-fluorophenyl)-2-[4-(3-methyl-1,2-oxazol-5-yl)-6-oxo-3-thiophen-2-ylpyridazin-1-yl]acetamide
CID 46960501
5-(3-methyl-1,2-oxazol-5-yl)-N-(1-pyridin-2-ylethyl)-4-thiophen-2-ylpyrimidin-2-amine
CID 110215268
2-[(4-methoxyphenyl)methyl]-5-(3-methyl-1,2-oxazol-5-yl)-6-thiophen-2-ylpyridazin-3-one
CID 95799144
2-(5-methylpyrimidin-2-yl)sulfanyl-1-thiophen-2-ylethanone
CID 60971710
2-[(5,6-dithiophen-2-yl-1,2,4-triazin-3-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 6492442

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[5-(3-methyl-1,2-oxazol-5-yl)-4-thiophen-2-ylpyrimidin-2-yl]sulfanylethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[5-(3-methyl-1,2-oxazol-5-yl)-4-thiophen-2-ylpyrimidin-2-yl]sulfanylethanone (CID 46950745) is 1-(4-chlorophenyl)-2-[5-(3-methyl-1,2-oxazol-5-yl)-4-thiophen-2-ylpyrimidin-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[5-(3-methyl-1,2-oxazol-5-yl)-4-thiophen-2-ylpyrimidin-2-yl]sulfanylethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[5-(3-methyl-1,2-oxazol-5-yl)-4-thiophen-2-ylpyrimidin-2-yl]sulfanylethanone is Cc1cc(-c2cnc(SCC(=O)c3ccc(Cl)cc3)nc2-c2cccs2)on1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[5-(3-methyl-1,2-oxazol-5-yl)-4-thiophen-2-ylpyrimidin-2-yl]sulfanylethanone?
The InChIKey is XGRJBBKGGYWEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O2S2/c1-12-9-17(26-24-12)15-10-22-20(23-19(15)18-3-2-8-27-18)28-11-16(25)13-4-6-14(21)7-5-13/h2-10H,11H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-[5-(3-methyl-1,2-oxazol-5-yl)-4-thiophen-2-ylpyrimidin-2-yl]sulfanylethanone?
1-(4-chlorophenyl)-2-[5-(3-methyl-1,2-oxazol-5-yl)-4-thiophen-2-ylpyrimidin-2-yl]sulfanylethanone has a molecular weight of 427.94 g/mol, XLogP of 5.80, 6 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-(3-methyl-1,2-oxazol-5-yl)-4-thiophen-2-ylpyrimidin-2-yl]sulfanylethanone is sourced from PubChem (CID 46950745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).