4-[4-oxo-2-[2-oxo-3-(1,3-thiazol-2-yl)propyl]sulfanylpteridin-3-yl]benzonitrile

C19H12N6O2S2 — CID 166003591

IUPAC4-[4-oxo-2-[2-oxo-3-(1,3-thiazol-2-yl)propyl]sulfanylpteridin-3-yl]benzonitrile
SMILESN#Cc1ccc(-n2c(SCC(=O)Cc3nccs3)nc3nccnc3c2=O)cc1
InChIInChI=1S/C19H12N6O2S2/c20-10-12-1-3-13(4-2-12)25-18(27)16-17(23-6-5-22-16)24-19(25)29-11-14(26)9-15-21-7-8-28-15/h1-8H,9,11H2
InChIKeyTXQXMGXKIKZEKK-UHFFFAOYSA-N
MW420.48 g/mol
LogP2.41
Rot. Bonds6

About 4-[4-oxo-2-[2-oxo-3-(1,3-thiazol-2-yl)propyl]sulfanylpteridin-3-yl]benzonitrile

4-[4-oxo-2-[2-oxo-3-(1,3-thiazol-2-yl)propyl]sulfanylpteridin-3-yl]benzonitrile (PubChem CID 166003591) has the molecular formula C19H12N6O2S2 and a molecular weight of 420.48 g/mol. Its IUPAC name is 4-[4-oxo-2-[2-oxo-3-(1,3-thiazol-2-yl)propyl]sulfanylpteridin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-oxo-2-[2-oxo-3-(1,3-thiazol-2-yl)propyl]sulfanylpteridin-3-yl]benzonitrile
PubChem CID166003591
Molecular FormulaC19H12N6O2S2
Molecular Weight420.48 g/mol
Exact Mass420.05
IUPAC Name4-[4-oxo-2-[2-oxo-3-(1,3-thiazol-2-yl)propyl]sulfanylpteridin-3-yl]benzonitrile
SMILESN#Cc1ccc(-n2c(SCC(=O)Cc3nccs3)nc3nccnc3c2=O)cc1
InChIInChI=1S/C19H12N6O2S2/c20-10-12-1-3-13(4-2-12)25-18(27)16-17(23-6-5-22-16)24-19(25)29-11-14(26)9-15-21-7-8-28-15/h1-8H,9,11H2
InChIKeyTXQXMGXKIKZEKK-UHFFFAOYSA-N
XLogP2.41
TPSA114.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-[4-oxo-2-[2-oxo-3-(1,3-thiazol-2-yl)propyl]sulfanylpteridin-3-yl]benzonitrile with MolForge

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Related Compounds

4-(2-ethylsulfanyl-4-oxopteridin-3-yl)benzamide
CID 146271720
2-[2-methyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]sulfanyl-3-(2-phenylethyl)pteridin-4-one
CID 167639215
2-[3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-oxopropyl]sulfanyl-3-(2-phenylethyl)pteridin-4-one
CID 167606799
4-[2-(1,3-thiazol-2-ylsulfanyl)acetyl]benzonitrile
CID 61218934
2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide
CID 16576594
2-[1-(4-cyanophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337294
N-benzyl-N-tert-butyl-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 55466922
2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 31400736
2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 46664767
2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylacetamide
CID 51283542
4-(2-benzylsulfanyl-4-oxoquinazolin-3-yl)benzonitrile
CID 46664415
2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylbutan-2-yl)acetamide
CID 24562805

Frequently Asked Questions

What is the IUPAC name of 4-[4-oxo-2-[2-oxo-3-(1,3-thiazol-2-yl)propyl]sulfanylpteridin-3-yl]benzonitrile?
The IUPAC name of 4-[4-oxo-2-[2-oxo-3-(1,3-thiazol-2-yl)propyl]sulfanylpteridin-3-yl]benzonitrile (CID 166003591) is 4-[4-oxo-2-[2-oxo-3-(1,3-thiazol-2-yl)propyl]sulfanylpteridin-3-yl]benzonitrile.
What is the SMILES notation for 4-[4-oxo-2-[2-oxo-3-(1,3-thiazol-2-yl)propyl]sulfanylpteridin-3-yl]benzonitrile?
The canonical SMILES for 4-[4-oxo-2-[2-oxo-3-(1,3-thiazol-2-yl)propyl]sulfanylpteridin-3-yl]benzonitrile is N#Cc1ccc(-n2c(SCC(=O)Cc3nccs3)nc3nccnc3c2=O)cc1.
What is the InChIKey of 4-[4-oxo-2-[2-oxo-3-(1,3-thiazol-2-yl)propyl]sulfanylpteridin-3-yl]benzonitrile?
The InChIKey is TXQXMGXKIKZEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N6O2S2/c20-10-12-1-3-13(4-2-12)25-18(27)16-17(23-6-5-22-16)24-19(25)29-11-14(26)9-15-21-7-8-28-15/h1-8H,9,11H2.
What are the key properties of 4-[4-oxo-2-[2-oxo-3-(1,3-thiazol-2-yl)propyl]sulfanylpteridin-3-yl]benzonitrile?
4-[4-oxo-2-[2-oxo-3-(1,3-thiazol-2-yl)propyl]sulfanylpteridin-3-yl]benzonitrile has a molecular weight of 420.48 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-oxo-2-[2-oxo-3-(1,3-thiazol-2-yl)propyl]sulfanylpteridin-3-yl]benzonitrile is sourced from PubChem (CID 166003591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).