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

C23H23ClN4O3S — CID 135546906

IUPAC2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)CN(Cc2ccccc2)CC3)cc1Cl
InChIInChI=1S/C23H23ClN4O3S/c1-31-20-8-7-16(11-18(20)24)25-21(29)14-32-23-26-19-9-10-28(13-17(19)22(30)27-23)12-15-5-3-2-4-6-15/h2-8,11H,9-10,12-14H2,1H3,(H,25,29)(H,26,27,30)
InChIKeyJGJNEKLSSMJAJW-UHFFFAOYSA-N
MW470.98 g/mol
LogP3.72
Rot. Bonds7

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

2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)acetamide (PubChem CID 135546906) has the molecular formula C23H23ClN4O3S and a molecular weight of 470.98 g/mol. Its IUPAC name is 2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)acetamide
PubChem CID135546906
Molecular FormulaC23H23ClN4O3S
Molecular Weight470.98 g/mol
Exact Mass470.12
IUPAC Name2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)CN(Cc2ccccc2)CC3)cc1Cl
InChIInChI=1S/C23H23ClN4O3S/c1-31-20-8-7-16(11-18(20)24)25-21(29)14-32-23-26-19-9-10-28(13-17(19)22(30)27-23)12-15-5-3-2-4-6-15/h2-8,11H,9-10,12-14H2,1H3,(H,25,29)(H,26,27,30)
InChIKeyJGJNEKLSSMJAJW-UHFFFAOYSA-N
XLogP3.72
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.98
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(3-chloro-4-methoxyphenyl)acetamide?
The IUPAC name of 2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)acetamide (CID 135546906) is 2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)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-(3-chloro-4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)CN(Cc2ccccc2)CC3)cc1Cl.
What is the InChIKey of 2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)acetamide?
The InChIKey is JGJNEKLSSMJAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O3S/c1-31-20-8-7-16(11-18(20)24)25-21(29)14-32-23-26-19-9-10-28(13-17(19)22(30)27-23)12-15-5-3-2-4-6-15/h2-8,11H,9-10,12-14H2,1H3,(H,25,29)(H,26,27,30).
What are the key properties of 2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)acetamide?
2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)acetamide has a molecular weight of 470.98 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-(3-chloro-4-methoxyphenyl)acetamide is sourced from PubChem (CID 135546906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).