2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide

C23H23ClN4O2S — CID 135546908

IUPAC2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
SMILESCc1ccc(Cl)cc1NC(=O)CSc1nc2c(c(=O)[nH]1)CN(Cc1ccccc1)CC2
InChIInChI=1S/C23H23ClN4O2S/c1-15-7-8-17(24)11-20(15)25-21(29)14-31-23-26-19-9-10-28(13-18(19)22(30)27-23)12-16-5-3-2-4-6-16/h2-8,11H,9-10,12-14H2,1H3,(H,25,29)(H,26,27,30)
InChIKeyJMGIEDVOXYSIST-UHFFFAOYSA-N
MW454.98 g/mol
LogP4.02
Rot. Bonds6

About 2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide

2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide (PubChem CID 135546908) has the molecular formula C23H23ClN4O2S and a molecular weight of 454.98 g/mol. Its IUPAC name is 2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
PubChem CID135546908
Molecular FormulaC23H23ClN4O2S
Molecular Weight454.98 g/mol
Exact Mass454.12
IUPAC Name2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
SMILESCc1ccc(Cl)cc1NC(=O)CSc1nc2c(c(=O)[nH]1)CN(Cc1ccccc1)CC2
InChIInChI=1S/C23H23ClN4O2S/c1-15-7-8-17(24)11-20(15)25-21(29)14-31-23-26-19-9-10-28(13-18(19)22(30)27-23)12-16-5-3-2-4-6-16/h2-8,11H,9-10,12-14H2,1H3,(H,25,29)(H,26,27,30)
InChIKeyJMGIEDVOXYSIST-UHFFFAOYSA-N
XLogP4.02
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.98
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide?
The IUPAC name of 2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide (CID 135546908) is 2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide.
What is the SMILES notation for 2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide?
The canonical SMILES for 2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide is Cc1ccc(Cl)cc1NC(=O)CSc1nc2c(c(=O)[nH]1)CN(Cc1ccccc1)CC2.
What is the InChIKey of 2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide?
The InChIKey is JMGIEDVOXYSIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2S/c1-15-7-8-17(24)11-20(15)25-21(29)14-31-23-26-19-9-10-28(13-18(19)22(30)27-23)12-16-5-3-2-4-6-16/h2-8,11H,9-10,12-14H2,1H3,(H,25,29)(H,26,27,30).
What are the key properties of 2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide?
2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide has a molecular weight of 454.98 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide is sourced from PubChem (CID 135546908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).