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

C23H19N5O4S — CID 22518548

IUPAC2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C23H19N5O4S/c1-14-3-2-4-16(9-14)26-19(29)12-33-23-27-21-20(24-7-8-25-21)22(30)28(23)11-15-5-6-17-18(10-15)32-13-31-17/h2-10H,11-13H2,1H3,(H,26,29)
InChIKeyMGAVEZZDZKVAAH-UHFFFAOYSA-N
MW461.50 g/mol
LogP3.00
Rot. Bonds6

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

2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide (PubChem CID 22518548) has the molecular formula C23H19N5O4S and a molecular weight of 461.50 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
PubChem CID22518548
Molecular FormulaC23H19N5O4S
Molecular Weight461.50 g/mol
Exact Mass461.12
IUPAC Name2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C23H19N5O4S/c1-14-3-2-4-16(9-14)26-19(29)12-33-23-27-21-20(24-7-8-25-21)22(30)28(23)11-15-5-6-17-18(10-15)32-13-31-17/h2-10H,11-13H2,1H3,(H,26,29)
InChIKeyMGAVEZZDZKVAAH-UHFFFAOYSA-N
XLogP3.00
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(3-methylphenyl)-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide
CID 22518383
N-(3,4-dimethylphenyl)-2-[3-[(4-methylphenyl)methyl]-4-oxopteridin-2-yl]sulfanylacetamide
CID 22518643
3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]pteridin-4-one
CID 22518538
2-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 18578976
2-(1,3-benzodioxol-5-yl)-N-(3-methylphenyl)acetamide
CID 40805167
2-[3-[(4-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 22518535
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 51366847
2-[3-[(2-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 22518318
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide
CID 51366873
N-(3-acetylphenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2680776
N-(1,3-benzodioxol-5-yl)-2-[1-(1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]sulfanylacetamide
CID 7151096
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluoro-4-methoxyphenyl)acetamide
CID 51366882

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide (CID 22518548) is 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide?
The InChIKey is MGAVEZZDZKVAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O4S/c1-14-3-2-4-16(9-14)26-19(29)12-33-23-27-21-20(24-7-8-25-21)22(30)28(23)11-15-5-6-17-18(10-15)32-13-31-17/h2-10H,11-13H2,1H3,(H,26,29).
What are the key properties of 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide?
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide has a molecular weight of 461.50 g/mol, XLogP of 3.00, 6 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-(3-methylphenyl)acetamide is sourced from PubChem (CID 22518548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).