2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide

C24H21N5O4S — CID 22518542

IUPAC2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
SMILESO=C(CSc1nc2nccnc2c(=O)n1Cc1ccc2c(c1)OCO2)NCCc1ccccc1
InChIInChI=1S/C24H21N5O4S/c30-20(25-9-8-16-4-2-1-3-5-16)14-34-24-28-22-21(26-10-11-27-22)23(31)29(24)13-17-6-7-18-19(12-17)33-15-32-18/h1-7,10-12H,8-9,13-15H2,(H,25,30)
InChIKeyFGLIPRBAEJBQEX-UHFFFAOYSA-N
MW475.53 g/mol
LogP2.41
Rot. Bonds8

About 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide

2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide (PubChem CID 22518542) has the molecular formula C24H21N5O4S and a molecular weight of 475.53 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
PubChem CID22518542
Molecular FormulaC24H21N5O4S
Molecular Weight475.53 g/mol
Exact Mass475.13
IUPAC Name2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
SMILESO=C(CSc1nc2nccnc2c(=O)n1Cc1ccc2c(c1)OCO2)NCCc1ccccc1
InChIInChI=1S/C24H21N5O4S/c30-20(25-9-8-16-4-2-1-3-5-16)14-34-24-28-22-21(26-10-11-27-22)23(31)29(24)13-17-6-7-18-19(12-17)33-15-32-18/h1-7,10-12H,8-9,13-15H2,(H,25,30)
InChIKeyFGLIPRBAEJBQEX-UHFFFAOYSA-N
XLogP2.41
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide (CID 22518542) is 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide is O=C(CSc1nc2nccnc2c(=O)n1Cc1ccc2c(c1)OCO2)NCCc1ccccc1.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide?
The InChIKey is FGLIPRBAEJBQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O4S/c30-20(25-9-8-16-4-2-1-3-5-16)14-34-24-28-22-21(26-10-11-27-22)23(31)29(24)13-17-6-7-18-19(12-17)33-15-32-18/h1-7,10-12H,8-9,13-15H2,(H,25,30).
What are the key properties of 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide?
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide has a molecular weight of 475.53 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 22518542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).