methyl 2-[[2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate

C24H23FN4O4S — CID 135631334

About methyl 2-[[2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate

methyl 2-[[2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 135631334) has the molecular formula C24H23FN4O4S and a molecular weight of 482.54 g/mol. Its IUPAC name is methyl 2-[[2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
• PubChem CID: 135631334
• Molecular Formula: C24H23FN4O4S
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.14
• IUPAC Name: methyl 2-[[2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
• SMILES: COC(=O)c1ccccc1NC(=O)CSc1nc2c(c(=O)[nH]1)CN(Cc1ccc(F)cc1)CC2
• InChI: InChI=1S/C24H23FN4O4S/c1-33-23(32)17-4-2-3-5-19(17)26-21(30)14-34-24-27-20-10-11-29(13-18(20)22(31)28-24)12-15-6-8-16(25)9-7-15/h2-9H,10-14H2,1H3,(H,26,30)(H,27,28,31)
• InChIKey: CBUZKHLOCHLYTA-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 104.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate?

The IUPAC name of methyl 2-[[2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate (CID 135631334) is methyl 2-[[2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate.

What is the SMILES notation for methyl 2-[[2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate?

The canonical SMILES for methyl 2-[[2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nc2c(c(=O)[nH]1)CN(Cc1ccc(F)cc1)CC2.

What is the InChIKey of methyl 2-[[2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate?

The InChIKey is CBUZKHLOCHLYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O4S/c1-33-23(32)17-4-2-3-5-19(17)26-21(30)14-34-24-27-20-10-11-29(13-18(20)22(31)28-24)12-15-6-8-16(25)9-7-15/h2-9H,10-14H2,1H3,(H,26,30)(H,27,28,31).

What are the key properties of methyl 2-[[2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate?

methyl 2-[[2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 482.54 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 135631334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).