2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxopteridin-2-yl]sulfanyl-N-phenylacetamide

C24H23N5O4S — CID 22518511

IUPAC2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxopteridin-2-yl]sulfanyl-N-phenylacetamide
SMILESCOc1ccc(CCn2c(SCC(=O)Nc3ccccc3)nc3nccnc3c2=O)cc1OC
InChIInChI=1S/C24H23N5O4S/c1-32-18-9-8-16(14-19(18)33-2)10-13-29-23(31)21-22(26-12-11-25-21)28-24(29)34-15-20(30)27-17-6-4-3-5-7-17/h3-9,11-12,14H,10,13,15H2,1-2H3,(H,27,30)
InChIKeyJMFQCQXBXONCCF-UHFFFAOYSA-N
MW477.55 g/mol
LogP3.18
Rot. Bonds9

About 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxopteridin-2-yl]sulfanyl-N-phenylacetamide

2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxopteridin-2-yl]sulfanyl-N-phenylacetamide (PubChem CID 22518511) has the molecular formula C24H23N5O4S and a molecular weight of 477.55 g/mol. Its IUPAC name is 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxopteridin-2-yl]sulfanyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxopteridin-2-yl]sulfanyl-N-phenylacetamide
PubChem CID22518511
Molecular FormulaC24H23N5O4S
Molecular Weight477.55 g/mol
Exact Mass477.15
IUPAC Name2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxopteridin-2-yl]sulfanyl-N-phenylacetamide
SMILESCOc1ccc(CCn2c(SCC(=O)Nc3ccccc3)nc3nccnc3c2=O)cc1OC
InChIInChI=1S/C24H23N5O4S/c1-32-18-9-8-16(14-19(18)33-2)10-13-29-23(31)21-22(26-12-11-25-21)28-24(29)34-15-20(30)27-17-6-4-3-5-7-17/h3-9,11-12,14H,10,13,15H2,1-2H3,(H,27,30)
InChIKeyJMFQCQXBXONCCF-UHFFFAOYSA-N
XLogP3.18
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxopteridin-2-yl]sulfanyl-N-phenylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxopteridin-2-yl]sulfanyl-N-phenylacetamide?
The IUPAC name of 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxopteridin-2-yl]sulfanyl-N-phenylacetamide (CID 22518511) is 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxopteridin-2-yl]sulfanyl-N-phenylacetamide.
What is the SMILES notation for 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxopteridin-2-yl]sulfanyl-N-phenylacetamide?
The canonical SMILES for 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxopteridin-2-yl]sulfanyl-N-phenylacetamide is COc1ccc(CCn2c(SCC(=O)Nc3ccccc3)nc3nccnc3c2=O)cc1OC.
What is the InChIKey of 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxopteridin-2-yl]sulfanyl-N-phenylacetamide?
The InChIKey is JMFQCQXBXONCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4S/c1-32-18-9-8-16(14-19(18)33-2)10-13-29-23(31)21-22(26-12-11-25-21)28-24(29)34-15-20(30)27-17-6-4-3-5-7-17/h3-9,11-12,14H,10,13,15H2,1-2H3,(H,27,30).
What are the key properties of 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxopteridin-2-yl]sulfanyl-N-phenylacetamide?
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxopteridin-2-yl]sulfanyl-N-phenylacetamide has a molecular weight of 477.55 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxopteridin-2-yl]sulfanyl-N-phenylacetamide is sourced from PubChem (CID 22518511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).