2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide

C23H23FN4O3S — CID 135631316

IUPAC2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CSc2nc3c(c(=O)[nH]2)CN(Cc2ccc(F)cc2)CC3)c1
InChIInChI=1S/C23H23FN4O3S/c1-31-18-4-2-3-17(11-18)25-21(29)14-32-23-26-20-9-10-28(13-19(20)22(30)27-23)12-15-5-7-16(24)8-6-15/h2-8,11H,9-10,12-14H2,1H3,(H,25,29)(H,26,27,30)
InChIKeyOTJFRSKZIYIBHK-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.21
Rot. Bonds7

About 2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide

2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide (PubChem CID 135631316) has the molecular formula C23H23FN4O3S and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
PubChem CID135631316
Molecular FormulaC23H23FN4O3S
Molecular Weight454.53 g/mol
Exact Mass454.15
IUPAC Name2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CSc2nc3c(c(=O)[nH]2)CN(Cc2ccc(F)cc2)CC3)c1
InChIInChI=1S/C23H23FN4O3S/c1-31-18-4-2-3-17(11-18)25-21(29)14-32-23-26-20-9-10-28(13-19(20)22(30)27-23)12-15-5-7-16(24)8-6-15/h2-8,11H,9-10,12-14H2,1H3,(H,25,29)(H,26,27,30)
InChIKeyOTJFRSKZIYIBHK-UHFFFAOYSA-N
XLogP3.21
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide 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-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide (CID 135631316) is 2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)CSc2nc3c(c(=O)[nH]2)CN(Cc2ccc(F)cc2)CC3)c1.
What is the InChIKey of 2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The InChIKey is OTJFRSKZIYIBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3S/c1-31-18-4-2-3-17(11-18)25-21(29)14-32-23-26-20-9-10-28(13-19(20)22(30)27-23)12-15-5-7-16(24)8-6-15/h2-8,11H,9-10,12-14H2,1H3,(H,25,29)(H,26,27,30).
What are the key properties of 2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 454.53 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 135631316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).