N-[6-(2-chlorophenyl)-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]-2-(4-ethylsulfonyl-2-fluorophenyl)acetamide

C23H20ClFN4O4S — CID 118143804

IUPACN-[6-(2-chlorophenyl)-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]-2-(4-ethylsulfonyl-2-fluorophenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ncc3c(n2)CCN(c2ccccc2Cl)C3=O)c(F)c1
InChIInChI=1S/C23H20ClFN4O4S/c1-2-34(32,33)15-8-7-14(18(25)12-15)11-21(30)28-23-26-13-16-19(27-23)9-10-29(22(16)31)20-6-4-3-5-17(20)24/h3-8,12-13H,2,9-11H2,1H3,(H,26,27,28,30)
InChIKeyVQEDILVDPONLHI-UHFFFAOYSA-N
MW502.96 g/mol
LogP3.45
Rot. Bonds6

About N-[6-(2-chlorophenyl)-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]-2-(4-ethylsulfonyl-2-fluorophenyl)acetamide

N-[6-(2-chlorophenyl)-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]-2-(4-ethylsulfonyl-2-fluorophenyl)acetamide (PubChem CID 118143804) has the molecular formula C23H20ClFN4O4S and a molecular weight of 502.96 g/mol. Its IUPAC name is N-[6-(2-chlorophenyl)-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]-2-(4-ethylsulfonyl-2-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[6-(2-chlorophenyl)-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]-2-(4-ethylsulfonyl-2-fluorophenyl)acetamide
PubChem CID118143804
Molecular FormulaC23H20ClFN4O4S
Molecular Weight502.96 g/mol
Exact Mass502.09
IUPAC NameN-[6-(2-chlorophenyl)-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]-2-(4-ethylsulfonyl-2-fluorophenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ncc3c(n2)CCN(c2ccccc2Cl)C3=O)c(F)c1
InChIInChI=1S/C23H20ClFN4O4S/c1-2-34(32,33)15-8-7-14(18(25)12-15)11-21(30)28-23-26-13-16-19(27-23)9-10-29(22(16)31)20-6-4-3-5-17(20)24/h3-8,12-13H,2,9-11H2,1H3,(H,26,27,28,30)
InChIKeyVQEDILVDPONLHI-UHFFFAOYSA-N
XLogP3.45
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.96
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2-chlorophenyl)-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]-2-(4-ethylsulfonyl-2-fluorophenyl)acetamide?
The IUPAC name of N-[6-(2-chlorophenyl)-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]-2-(4-ethylsulfonyl-2-fluorophenyl)acetamide (CID 118143804) is N-[6-(2-chlorophenyl)-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]-2-(4-ethylsulfonyl-2-fluorophenyl)acetamide.
What is the SMILES notation for N-[6-(2-chlorophenyl)-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]-2-(4-ethylsulfonyl-2-fluorophenyl)acetamide?
The canonical SMILES for N-[6-(2-chlorophenyl)-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]-2-(4-ethylsulfonyl-2-fluorophenyl)acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ncc3c(n2)CCN(c2ccccc2Cl)C3=O)c(F)c1.
What is the InChIKey of N-[6-(2-chlorophenyl)-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]-2-(4-ethylsulfonyl-2-fluorophenyl)acetamide?
The InChIKey is VQEDILVDPONLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O4S/c1-2-34(32,33)15-8-7-14(18(25)12-15)11-21(30)28-23-26-13-16-19(27-23)9-10-29(22(16)31)20-6-4-3-5-17(20)24/h3-8,12-13H,2,9-11H2,1H3,(H,26,27,28,30).
What are the key properties of N-[6-(2-chlorophenyl)-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]-2-(4-ethylsulfonyl-2-fluorophenyl)acetamide?
N-[6-(2-chlorophenyl)-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]-2-(4-ethylsulfonyl-2-fluorophenyl)acetamide has a molecular weight of 502.96 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-chlorophenyl)-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]-2-(4-ethylsulfonyl-2-fluorophenyl)acetamide is sourced from PubChem (CID 118143804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).