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

C24H23N5O3S — CID 135631296

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

N-(3-cyanophenyl)-2-[[6-[(2-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 135631296) has the molecular formula C24H23N5O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is N-(3-cyanophenyl)-2-[[6-[(2-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-cyanophenyl)-2-[[6-[(2-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide
• PubChem CID: 135631296
• Molecular Formula: C24H23N5O3S
• Molecular Weight: 461.55 g/mol
• Exact Mass: 461.15
• IUPAC Name: N-(3-cyanophenyl)-2-[[6-[(2-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide
• SMILES: COc1ccccc1CN1CCc2nc(SCC(=O)Nc3cccc(C#N)c3)[nH]c(=O)c2C1
• InChI: InChI=1S/C24H23N5O3S/c1-32-21-8-3-2-6-17(21)13-29-10-9-20-19(14-29)23(31)28-24(27-20)33-15-22(30)26-18-7-4-5-16(11-18)12-25/h2-8,11H,9-10,13-15H2,1H3,(H,26,30)(H,27,28,31)
• InChIKey: QYHGHDWFWVHFMI-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 111.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.55
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-2-[[6-[(2-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(3-cyanophenyl)-2-[[6-[(2-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 135631296) is N-(3-cyanophenyl)-2-[[6-[(2-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(3-cyanophenyl)-2-[[6-[(2-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-(3-cyanophenyl)-2-[[6-[(2-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide is COc1ccccc1CN1CCc2nc(SCC(=O)Nc3cccc(C#N)c3)[nH]c(=O)c2C1.

What is the InChIKey of N-(3-cyanophenyl)-2-[[6-[(2-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide?

The InChIKey is QYHGHDWFWVHFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S/c1-32-21-8-3-2-6-17(21)13-29-10-9-20-19(14-29)23(31)28-24(27-20)33-15-22(30)26-18-7-4-5-16(11-18)12-25/h2-8,11H,9-10,13-15H2,1H3,(H,26,30)(H,27,28,31).

What are the key properties of N-(3-cyanophenyl)-2-[[6-[(2-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide?

N-(3-cyanophenyl)-2-[[6-[(2-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 461.55 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyanophenyl)-2-[[6-[(2-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 135631296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).