2-[4-(2-benzylsulfanyl-1-methyl-4,7-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl)-2-ethoxyphenoxy]acetamide

C25H26N4O5S — CID 23609543

IUPAC2-[4-(2-benzylsulfanyl-1-methyl-4,7-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl)-2-ethoxyphenoxy]acetamide
SMILESCCOc1cc(C2CC(=O)Nc3c2c(=O)nc(SCc2ccccc2)n3C)ccc1OCC(N)=O
InChIInChI=1S/C25H26N4O5S/c1-3-33-19-11-16(9-10-18(19)34-13-20(26)30)17-12-21(31)27-23-22(17)24(32)28-25(29(23)2)35-14-15-7-5-4-6-8-15/h4-11,17H,3,12-14H2,1-2H3,(H2,26,30)(H,27,31)
InChIKeyKKFVEPXTNHNGFB-UHFFFAOYSA-N
MW494.57 g/mol
LogP2.81
Rot. Bonds9

About 2-[4-(2-benzylsulfanyl-1-methyl-4,7-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl)-2-ethoxyphenoxy]acetamide

2-[4-(2-benzylsulfanyl-1-methyl-4,7-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl)-2-ethoxyphenoxy]acetamide (PubChem CID 23609543) has the molecular formula C25H26N4O5S and a molecular weight of 494.57 g/mol. Its IUPAC name is 2-[4-(2-benzylsulfanyl-1-methyl-4,7-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl)-2-ethoxyphenoxy]acetamide.

Molecular Properties

Compound Name2-[4-(2-benzylsulfanyl-1-methyl-4,7-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl)-2-ethoxyphenoxy]acetamide
PubChem CID23609543
Molecular FormulaC25H26N4O5S
Molecular Weight494.57 g/mol
Exact Mass494.16
IUPAC Name2-[4-(2-benzylsulfanyl-1-methyl-4,7-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl)-2-ethoxyphenoxy]acetamide
SMILESCCOc1cc(C2CC(=O)Nc3c2c(=O)nc(SCc2ccccc2)n3C)ccc1OCC(N)=O
InChIInChI=1S/C25H26N4O5S/c1-3-33-19-11-16(9-10-18(19)34-13-20(26)30)17-12-21(31)27-23-22(17)24(32)28-25(29(23)2)35-14-15-7-5-4-6-8-15/h4-11,17H,3,12-14H2,1-2H3,(H2,26,30)(H,27,31)
InChIKeyKKFVEPXTNHNGFB-UHFFFAOYSA-N
XLogP2.81
TPSA125.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-benzylsulfanyl-1-methyl-4,7-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl)-2-ethoxyphenoxy]acetamide?
The IUPAC name of 2-[4-(2-benzylsulfanyl-1-methyl-4,7-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl)-2-ethoxyphenoxy]acetamide (CID 23609543) is 2-[4-(2-benzylsulfanyl-1-methyl-4,7-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl)-2-ethoxyphenoxy]acetamide.
What is the SMILES notation for 2-[4-(2-benzylsulfanyl-1-methyl-4,7-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl)-2-ethoxyphenoxy]acetamide?
The canonical SMILES for 2-[4-(2-benzylsulfanyl-1-methyl-4,7-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl)-2-ethoxyphenoxy]acetamide is CCOc1cc(C2CC(=O)Nc3c2c(=O)nc(SCc2ccccc2)n3C)ccc1OCC(N)=O.
What is the InChIKey of 2-[4-(2-benzylsulfanyl-1-methyl-4,7-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl)-2-ethoxyphenoxy]acetamide?
The InChIKey is KKFVEPXTNHNGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5S/c1-3-33-19-11-16(9-10-18(19)34-13-20(26)30)17-12-21(31)27-23-22(17)24(32)28-25(29(23)2)35-14-15-7-5-4-6-8-15/h4-11,17H,3,12-14H2,1-2H3,(H2,26,30)(H,27,31).
What are the key properties of 2-[4-(2-benzylsulfanyl-1-methyl-4,7-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl)-2-ethoxyphenoxy]acetamide?
2-[4-(2-benzylsulfanyl-1-methyl-4,7-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl)-2-ethoxyphenoxy]acetamide has a molecular weight of 494.57 g/mol, XLogP of 2.81, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-benzylsulfanyl-1-methyl-4,7-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl)-2-ethoxyphenoxy]acetamide is sourced from PubChem (CID 23609543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).