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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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).