6-(ethoxymethyl)-2-methylsulfanyl-8-[3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]propyl]pyrido[2,3-d]pyrimidin-7-one

C22H24N6O4S2 — CID 164926000

IUPAC6-(ethoxymethyl)-2-methylsulfanyl-8-[3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]propyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCCOCc1cc2cnc(SC)nc2n(CCCS(=O)(=O)n2cnc(-c3ccccc3)n2)c1=O
InChIInChI=1S/C22H24N6O4S2/c1-3-32-14-18-12-17-13-23-22(33-2)25-20(17)27(21(18)29)10-7-11-34(30,31)28-15-24-19(26-28)16-8-5-4-6-9-16/h4-6,8-9,12-13,15H,3,7,10-11,14H2,1-2H3
InChIKeyVOFYHKVOXPEWLW-UHFFFAOYSA-N
MW500.61 g/mol
LogP2.58
Rot. Bonds10

About 6-(ethoxymethyl)-2-methylsulfanyl-8-[3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]propyl]pyrido[2,3-d]pyrimidin-7-one

6-(ethoxymethyl)-2-methylsulfanyl-8-[3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]propyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 164926000) has the molecular formula C22H24N6O4S2 and a molecular weight of 500.61 g/mol. Its IUPAC name is 6-(ethoxymethyl)-2-methylsulfanyl-8-[3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]propyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(ethoxymethyl)-2-methylsulfanyl-8-[3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]propyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID164926000
Molecular FormulaC22H24N6O4S2
Molecular Weight500.61 g/mol
Exact Mass500.13
IUPAC Name6-(ethoxymethyl)-2-methylsulfanyl-8-[3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]propyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCCOCc1cc2cnc(SC)nc2n(CCCS(=O)(=O)n2cnc(-c3ccccc3)n2)c1=O
InChIInChI=1S/C22H24N6O4S2/c1-3-32-14-18-12-17-13-23-22(33-2)25-20(17)27(21(18)29)10-7-11-34(30,31)28-15-24-19(26-28)16-8-5-4-6-9-16/h4-6,8-9,12-13,15H,3,7,10-11,14H2,1-2H3
InChIKeyVOFYHKVOXPEWLW-UHFFFAOYSA-N
XLogP2.58
TPSA121.86 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.61
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 6-(ethoxymethyl)-2-methylsulfanyl-8-[3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]propyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(ethoxymethyl)-2-methylsulfanyl-8-[3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]propyl]pyrido[2,3-d]pyrimidin-7-one (CID 164926000) is 6-(ethoxymethyl)-2-methylsulfanyl-8-[3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]propyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(ethoxymethyl)-2-methylsulfanyl-8-[3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]propyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(ethoxymethyl)-2-methylsulfanyl-8-[3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]propyl]pyrido[2,3-d]pyrimidin-7-one is CCOCc1cc2cnc(SC)nc2n(CCCS(=O)(=O)n2cnc(-c3ccccc3)n2)c1=O.
What is the InChIKey of 6-(ethoxymethyl)-2-methylsulfanyl-8-[3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]propyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is VOFYHKVOXPEWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4S2/c1-3-32-14-18-12-17-13-23-22(33-2)25-20(17)27(21(18)29)10-7-11-34(30,31)28-15-24-19(26-28)16-8-5-4-6-9-16/h4-6,8-9,12-13,15H,3,7,10-11,14H2,1-2H3.
What are the key properties of 6-(ethoxymethyl)-2-methylsulfanyl-8-[3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]propyl]pyrido[2,3-d]pyrimidin-7-one?
6-(ethoxymethyl)-2-methylsulfanyl-8-[3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]propyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 500.61 g/mol, XLogP of 2.58, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(ethoxymethyl)-2-methylsulfanyl-8-[3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]propyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 164926000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).