6-hydroxy-4-[[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid

C18H18N4O6S — CID 138512753

IUPAC6-hydroxy-4-[[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESO=C(O)c1c(O)c(=O)n(Cc2cnn(CC(=O)N3CC[C@@H](O)C3)c2)c2ccsc12
InChIInChI=1S/C18H18N4O6S/c23-11-1-3-20(8-11)13(24)9-21-6-10(5-19-21)7-22-12-2-4-29-16(12)14(18(27)28)15(25)17(22)26/h2,4-6,11,23,25H,1,3,7-9H2,(H,27,28)/t11-/m1/s1
InChIKeyONTPOPKYAMAJNE-LLVKDONJSA-N
MW418.43 g/mol
LogP0.30
Rot. Bonds5

About 6-hydroxy-4-[[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid

6-hydroxy-4-[[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (PubChem CID 138512753) has the molecular formula C18H18N4O6S and a molecular weight of 418.43 g/mol. Its IUPAC name is 6-hydroxy-4-[[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-4-[[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
PubChem CID138512753
Molecular FormulaC18H18N4O6S
Molecular Weight418.43 g/mol
Exact Mass418.09
IUPAC Name6-hydroxy-4-[[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESO=C(O)c1c(O)c(=O)n(Cc2cnn(CC(=O)N3CC[C@@H](O)C3)c2)c2ccsc12
InChIInChI=1S/C18H18N4O6S/c23-11-1-3-20(8-11)13(24)9-21-6-10(5-19-21)7-22-12-2-4-29-16(12)14(18(27)28)15(25)17(22)26/h2,4-6,11,23,25H,1,3,7-9H2,(H,27,28)/t11-/m1/s1
InChIKeyONTPOPKYAMAJNE-LLVKDONJSA-N
XLogP0.30
TPSA137.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-hydroxy-4-[[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-[[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The IUPAC name of 6-hydroxy-4-[[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (CID 138512753) is 6-hydroxy-4-[[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 6-hydroxy-4-[[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The canonical SMILES for 6-hydroxy-4-[[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is O=C(O)c1c(O)c(=O)n(Cc2cnn(CC(=O)N3CC[C@@H](O)C3)c2)c2ccsc12.
What is the InChIKey of 6-hydroxy-4-[[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The InChIKey is ONTPOPKYAMAJNE-LLVKDONJSA-N. The full InChI is InChI=1S/C18H18N4O6S/c23-11-1-3-20(8-11)13(24)9-21-6-10(5-19-21)7-22-12-2-4-29-16(12)14(18(27)28)15(25)17(22)26/h2,4-6,11,23,25H,1,3,7-9H2,(H,27,28)/t11-/m1/s1.
What are the key properties of 6-hydroxy-4-[[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
6-hydroxy-4-[[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid has a molecular weight of 418.43 g/mol, XLogP of 0.30, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-[[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 138512753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).