2-[2-ethoxy-5-[(1-imino-1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C21H28N6O5S2 — CID 162658107

IUPAC2-[2-ethoxy-5-[(1-imino-1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILES[H]N=S1(=O)CCN(S(=O)(=O)c2ccc(OCC)c(-c3nn4c(CCC)nc(C)c4c(=O)[nH]3)c2)CC1
InChIInChI=1S/C21H28N6O5S2/c1-4-6-18-23-14(3)19-21(28)24-20(25-27(18)19)16-13-15(7-8-17(16)32-5-2)34(30,31)26-9-11-33(22,29)12-10-26/h7-8,13,22H,4-6,9-12H2,1-3H3,(H,24,25,28)
InChIKeySULSFJQHLIQKLR-UHFFFAOYSA-N
MW508.63 g/mol
LogP1.80
Rot. Bonds7

About 2-[2-ethoxy-5-[(1-imino-1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

2-[2-ethoxy-5-[(1-imino-1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 162658107) has the molecular formula C21H28N6O5S2 and a molecular weight of 508.63 g/mol. Its IUPAC name is 2-[2-ethoxy-5-[(1-imino-1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[2-ethoxy-5-[(1-imino-1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID162658107
Molecular FormulaC21H28N6O5S2
Molecular Weight508.63 g/mol
Exact Mass508.16
IUPAC Name2-[2-ethoxy-5-[(1-imino-1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILES[H]N=S1(=O)CCN(S(=O)(=O)c2ccc(OCC)c(-c3nn4c(CCC)nc(C)c4c(=O)[nH]3)c2)CC1
InChIInChI=1S/C21H28N6O5S2/c1-4-6-18-23-14(3)19-21(28)24-20(25-27(18)19)16-13-15(7-8-17(16)32-5-2)34(30,31)26-9-11-33(22,29)12-10-26/h7-8,13,22H,4-6,9-12H2,1-3H3,(H,24,25,28)
InChIKeySULSFJQHLIQKLR-UHFFFAOYSA-N
XLogP1.80
TPSA150.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.63
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[2-ethoxy-5-[(1-imino-1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-5-[(1-imino-1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[2-ethoxy-5-[(1-imino-1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 162658107) is 2-[2-ethoxy-5-[(1-imino-1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[2-ethoxy-5-[(1-imino-1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[2-ethoxy-5-[(1-imino-1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is [H]N=S1(=O)CCN(S(=O)(=O)c2ccc(OCC)c(-c3nn4c(CCC)nc(C)c4c(=O)[nH]3)c2)CC1.
What is the InChIKey of 2-[2-ethoxy-5-[(1-imino-1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is SULSFJQHLIQKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O5S2/c1-4-6-18-23-14(3)19-21(28)24-20(25-27(18)19)16-13-15(7-8-17(16)32-5-2)34(30,31)26-9-11-33(22,29)12-10-26/h7-8,13,22H,4-6,9-12H2,1-3H3,(H,24,25,28).
What are the key properties of 2-[2-ethoxy-5-[(1-imino-1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-[2-ethoxy-5-[(1-imino-1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 508.63 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-5-[(1-imino-1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 162658107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).