2-[2-methyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]sulfanyl-3-(2-phenylethyl)pteridin-4-one

C22H21N5O2S2 — CID 167639215

IUPAC2-[2-methyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]sulfanyl-3-(2-phenylethyl)pteridin-4-one
SMILESCC(C)(Sc1nc2nccnc2c(=O)n1CCc1ccccc1)C(=O)Cc1nccs1
InChIInChI=1S/C22H21N5O2S2/c1-22(2,16(28)14-17-23-11-13-30-17)31-21-26-19-18(24-9-10-25-19)20(29)27(21)12-8-15-6-4-3-5-7-15/h3-7,9-11,13H,8,12,14H2,1-2H3
InChIKeyOXQQWXVWZJCCKU-UHFFFAOYSA-N
MW451.58 g/mol
LogP3.57
Rot. Bonds8

About 2-[2-methyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]sulfanyl-3-(2-phenylethyl)pteridin-4-one

2-[2-methyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]sulfanyl-3-(2-phenylethyl)pteridin-4-one (PubChem CID 167639215) has the molecular formula C22H21N5O2S2 and a molecular weight of 451.58 g/mol. Its IUPAC name is 2-[2-methyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]sulfanyl-3-(2-phenylethyl)pteridin-4-one.

Molecular Properties

Compound Name2-[2-methyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]sulfanyl-3-(2-phenylethyl)pteridin-4-one
PubChem CID167639215
Molecular FormulaC22H21N5O2S2
Molecular Weight451.58 g/mol
Exact Mass451.11
IUPAC Name2-[2-methyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]sulfanyl-3-(2-phenylethyl)pteridin-4-one
SMILESCC(C)(Sc1nc2nccnc2c(=O)n1CCc1ccccc1)C(=O)Cc1nccs1
InChIInChI=1S/C22H21N5O2S2/c1-22(2,16(28)14-17-23-11-13-30-17)31-21-26-19-18(24-9-10-25-19)20(29)27(21)12-8-15-6-4-3-5-7-15/h3-7,9-11,13H,8,12,14H2,1-2H3
InChIKeyOXQQWXVWZJCCKU-UHFFFAOYSA-N
XLogP3.57
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-ethylsulfanyl-3-(2-phenylethyl)pteridin-4-one
CID 146271710
2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3-(2-phenylethyl)pteridin-4-one
CID 146271731
2-[3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-oxopropyl]sulfanyl-3-(2-phenylethyl)pteridin-4-one
CID 167606799
N-(3-methylphenyl)-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide
CID 22518383
2-ethylsulfanyl-3-[2-(3-fluorophenyl)ethyl]pteridin-4-one
CID 146271715
(2R)-N-(4-methylphenyl)-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylbutanamide
CID 51460602
(2R)-N-(4-fluorophenyl)-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylbutanamide
CID 51460604
2-[3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-oxopropyl]sulfanyl-3-(2-phenylethyl)pteridin-4-one
CID 167629532
2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3-(2-phenylethyl)pteridin-4-one
CID 146269053
2-ethylsulfanyl-3-(2-phenylethyl)pyrido[3,2-d]pyrimidin-4-one
CID 146271693
4-[4-oxo-2-[2-oxo-3-(1,3-thiazol-2-yl)propyl]sulfanylpteridin-3-yl]benzonitrile
CID 166003591
3-(2-phenylethyl)-1H-pteridine-2,4-dione
CID 27558241

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]sulfanyl-3-(2-phenylethyl)pteridin-4-one?
The IUPAC name of 2-[2-methyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]sulfanyl-3-(2-phenylethyl)pteridin-4-one (CID 167639215) is 2-[2-methyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]sulfanyl-3-(2-phenylethyl)pteridin-4-one.
What is the SMILES notation for 2-[2-methyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]sulfanyl-3-(2-phenylethyl)pteridin-4-one?
The canonical SMILES for 2-[2-methyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]sulfanyl-3-(2-phenylethyl)pteridin-4-one is CC(C)(Sc1nc2nccnc2c(=O)n1CCc1ccccc1)C(=O)Cc1nccs1.
What is the InChIKey of 2-[2-methyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]sulfanyl-3-(2-phenylethyl)pteridin-4-one?
The InChIKey is OXQQWXVWZJCCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S2/c1-22(2,16(28)14-17-23-11-13-30-17)31-21-26-19-18(24-9-10-25-19)20(29)27(21)12-8-15-6-4-3-5-7-15/h3-7,9-11,13H,8,12,14H2,1-2H3.
What are the key properties of 2-[2-methyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]sulfanyl-3-(2-phenylethyl)pteridin-4-one?
2-[2-methyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]sulfanyl-3-(2-phenylethyl)pteridin-4-one has a molecular weight of 451.58 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]sulfanyl-3-(2-phenylethyl)pteridin-4-one is sourced from PubChem (CID 167639215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).