ethane;2-methylsulfonyl-8-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]pyrido[2,3-d]pyrimidin-7-one

C14H18N6O5S2 — CID 164926304

IUPACethane;2-methylsulfonyl-8-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCC.CS(=O)(=O)c1ncc2ccc(=O)n(CCS(=O)(=O)n3cncn3)c2n1
InChIInChI=1S/C12H12N6O5S2.C2H6/c1-24(20,21)12-14-6-9-2-3-10(19)17(11(9)16-12)4-5-25(22,23)18-8-13-7-15-18;1-2/h2-3,6-8H,4-5H2,1H3;1-2H3
InChIKeySRGDZODSYNKAEB-UHFFFAOYSA-N
MW414.47 g/mol
LogP-0.31
Rot. Bonds5

About ethane;2-methylsulfonyl-8-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]pyrido[2,3-d]pyrimidin-7-one

ethane;2-methylsulfonyl-8-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 164926304) has the molecular formula C14H18N6O5S2 and a molecular weight of 414.47 g/mol. Its IUPAC name is ethane;2-methylsulfonyl-8-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Nameethane;2-methylsulfonyl-8-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID164926304
Molecular FormulaC14H18N6O5S2
Molecular Weight414.47 g/mol
Exact Mass414.08
IUPAC Nameethane;2-methylsulfonyl-8-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCC.CS(=O)(=O)c1ncc2ccc(=O)n(CCS(=O)(=O)n3cncn3)c2n1
InChIInChI=1S/C12H12N6O5S2.C2H6/c1-24(20,21)12-14-6-9-2-3-10(19)17(11(9)16-12)4-5-25(22,23)18-8-13-7-15-18;1-2/h2-3,6-8H,4-5H2,1H3;1-2H3
InChIKeySRGDZODSYNKAEB-UHFFFAOYSA-N
XLogP-0.31
TPSA146.77 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.47
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

2-methylsulfanyl-8-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]pyrido[2,3-d]pyrimidin-7-one
CID 164925727
3-[2-(2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]azetidine-1-carboxylic acid
CID 175410871
8-cyclohexyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one
CID 146673939
8-[(1R)-2-methylidenecyclopentyl]-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one
CID 169257579
2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methyl]acetamide
CID 164925703
6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[1-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]indol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 164926074
2-(cyclopropylamino)-8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]pyrido[2,3-d]pyrimidin-7-one
CID 164925610
8-(2-fluoroethyl)pyrido[2,3-d]pyrimidin-7-one
CID 175774512
8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-2-(oxolan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one
CID 164925722
6-methylsulfonyl-1-phenylpyrazolo[3,4-d]pyrimidine
CID 131865944
2-[dihydroxy(methyl)-λ4-sulfanyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 156734462
8-ethyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 10560946

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylsulfonyl-8-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of ethane;2-methylsulfonyl-8-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]pyrido[2,3-d]pyrimidin-7-one (CID 164926304) is ethane;2-methylsulfonyl-8-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for ethane;2-methylsulfonyl-8-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for ethane;2-methylsulfonyl-8-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]pyrido[2,3-d]pyrimidin-7-one is CC.CS(=O)(=O)c1ncc2ccc(=O)n(CCS(=O)(=O)n3cncn3)c2n1.
What is the InChIKey of ethane;2-methylsulfonyl-8-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is SRGDZODSYNKAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O5S2.C2H6/c1-24(20,21)12-14-6-9-2-3-10(19)17(11(9)16-12)4-5-25(22,23)18-8-13-7-15-18;1-2/h2-3,6-8H,4-5H2,1H3;1-2H3.
What are the key properties of ethane;2-methylsulfonyl-8-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]pyrido[2,3-d]pyrimidin-7-one?
ethane;2-methylsulfonyl-8-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 414.47 g/mol, XLogP of -0.31, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylsulfonyl-8-[2-(1,2,4-triazol-1-ylsulfonyl)ethyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 164926304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).