5-hydroxy-3-[(2S)-1-methoxypropan-2-yl]-4,6-dioxo-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid

C17H19N3O6S — CID 91161052

IUPAC5-hydroxy-3-[(2S)-1-methoxypropan-2-yl]-4,6-dioxo-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid
SMILESCOC[C@H](C)N1CN(Cc2ccsc2)n2cc(C(=O)O)c(=O)c(O)c2C1=O
InChIInChI=1S/C17H19N3O6S/c1-10(7-26-2)19-9-18(5-11-3-4-27-8-11)20-6-12(17(24)25)14(21)15(22)13(20)16(19)23/h3-4,6,8,10,22H,5,7,9H2,1-2H3,(H,24,25)/t10-/m0/s1
InChIKeyYPTIKRYEVSVTHK-JTQLQIEISA-N
MW393.42 g/mol
LogP0.90
Rot. Bonds6

About 5-hydroxy-3-[(2S)-1-methoxypropan-2-yl]-4,6-dioxo-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid

5-hydroxy-3-[(2S)-1-methoxypropan-2-yl]-4,6-dioxo-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid (PubChem CID 91161052) has the molecular formula C17H19N3O6S and a molecular weight of 393.42 g/mol. Its IUPAC name is 5-hydroxy-3-[(2S)-1-methoxypropan-2-yl]-4,6-dioxo-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-3-[(2S)-1-methoxypropan-2-yl]-4,6-dioxo-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid
PubChem CID91161052
Molecular FormulaC17H19N3O6S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC Name5-hydroxy-3-[(2S)-1-methoxypropan-2-yl]-4,6-dioxo-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid
SMILESCOC[C@H](C)N1CN(Cc2ccsc2)n2cc(C(=O)O)c(=O)c(O)c2C1=O
InChIInChI=1S/C17H19N3O6S/c1-10(7-26-2)19-9-18(5-11-3-4-27-8-11)20-6-12(17(24)25)14(21)15(22)13(20)16(19)23/h3-4,6,8,10,22H,5,7,9H2,1-2H3,(H,24,25)/t10-/m0/s1
InChIKeyYPTIKRYEVSVTHK-JTQLQIEISA-N
XLogP0.90
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-[(2S)-1-methoxypropan-2-yl]-4,6-dioxo-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid?
The IUPAC name of 5-hydroxy-3-[(2S)-1-methoxypropan-2-yl]-4,6-dioxo-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid (CID 91161052) is 5-hydroxy-3-[(2S)-1-methoxypropan-2-yl]-4,6-dioxo-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid.
What is the SMILES notation for 5-hydroxy-3-[(2S)-1-methoxypropan-2-yl]-4,6-dioxo-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid?
The canonical SMILES for 5-hydroxy-3-[(2S)-1-methoxypropan-2-yl]-4,6-dioxo-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid is COC[C@H](C)N1CN(Cc2ccsc2)n2cc(C(=O)O)c(=O)c(O)c2C1=O.
What is the InChIKey of 5-hydroxy-3-[(2S)-1-methoxypropan-2-yl]-4,6-dioxo-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid?
The InChIKey is YPTIKRYEVSVTHK-JTQLQIEISA-N. The full InChI is InChI=1S/C17H19N3O6S/c1-10(7-26-2)19-9-18(5-11-3-4-27-8-11)20-6-12(17(24)25)14(21)15(22)13(20)16(19)23/h3-4,6,8,10,22H,5,7,9H2,1-2H3,(H,24,25)/t10-/m0/s1.
What are the key properties of 5-hydroxy-3-[(2S)-1-methoxypropan-2-yl]-4,6-dioxo-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid?
5-hydroxy-3-[(2S)-1-methoxypropan-2-yl]-4,6-dioxo-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid has a molecular weight of 393.42 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-[(2S)-1-methoxypropan-2-yl]-4,6-dioxo-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid is sourced from PubChem (CID 91161052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).