3-[[2-(5-hydroxy-4-methoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)thiophen-3-yl]carbamoyl]pyridine-4-carboxylic acid;4-[[2-(5-hydroxy-4-methoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)thiophen-3-yl]carbamoyl]pyridine-3-carboxylic acid

C34H24N8O14S2 — CID 159065850

IUPAC3-[[2-(5-hydroxy-4-methoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)thiophen-3-yl]carbamoyl]pyridine-4-carboxylic acid;4-[[2-(5-hydroxy-4-methoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)thiophen-3-yl]carbamoyl]pyridine-3-carboxylic acid
SMILESCOC(=O)c1nc(-c2sccc2NC(=O)c2ccncc2C(=O)O)[nH]c(=O)c1O.COC(=O)c1nc(-c2sccc2NC(=O)c2cnccc2C(=O)O)[nH]c(=O)c1O
InChIInChI=1S/2C17H12N4O7S/c1-28-17(27)10-11(22)15(24)21-13(20-10)12-9(3-5-29-12)19-14(23)8-6-18-4-2-7(8)16(25)26;1-28-17(27)10-11(22)15(24)21-13(20-10)12-9(3-5-29-12)19-14(23)7-2-4-18-6-8(7)16(25)26/h2*2-6,22H,1H3,(H,19,23)(H,25,26)(H,20,21,24)
InChIKeyJZAULFKGFFRHIF-UHFFFAOYSA-N
MW832.74 g/mol
LogP2.67
Rot. Bonds10

About 3-[[2-(5-hydroxy-4-methoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)thiophen-3-yl]carbamoyl]pyridine-4-carboxylic acid;4-[[2-(5-hydroxy-4-methoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)thiophen-3-yl]carbamoyl]pyridine-3-carboxylic acid

3-[[2-(5-hydroxy-4-methoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)thiophen-3-yl]carbamoyl]pyridine-4-carboxylic acid;4-[[2-(5-hydroxy-4-methoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)thiophen-3-yl]carbamoyl]pyridine-3-carboxylic acid (PubChem CID 159065850) has the molecular formula C34H24N8O14S2 and a molecular weight of 832.74 g/mol. Its IUPAC name is 3-[[2-(5-hydroxy-4-methoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)thiophen-3-yl]carbamoyl]pyridine-4-carboxylic acid;4-[[2-(5-hydroxy-4-methoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)thiophen-3-yl]carbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(5-hydroxy-4-methoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)thiophen-3-yl]carbamoyl]pyridine-4-carboxylic acid;4-[[2-(5-hydroxy-4-methoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)thiophen-3-yl]carbamoyl]pyridine-3-carboxylic acid
PubChem CID159065850
Molecular FormulaC34H24N8O14S2
Molecular Weight832.74 g/mol
Exact Mass832.09
IUPAC Name3-[[2-(5-hydroxy-4-methoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)thiophen-3-yl]carbamoyl]pyridine-4-carboxylic acid;4-[[2-(5-hydroxy-4-methoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)thiophen-3-yl]carbamoyl]pyridine-3-carboxylic acid
SMILESCOC(=O)c1nc(-c2sccc2NC(=O)c2ccncc2C(=O)O)[nH]c(=O)c1O.COC(=O)c1nc(-c2sccc2NC(=O)c2cnccc2C(=O)O)[nH]c(=O)c1O
InChIInChI=1S/2C17H12N4O7S/c1-28-17(27)10-11(22)15(24)21-13(20-10)12-9(3-5-29-12)19-14(23)8-6-18-4-2-7(8)16(25)26;1-28-17(27)10-11(22)15(24)21-13(20-10)12-9(3-5-29-12)19-14(23)7-2-4-18-6-8(7)16(25)26/h2*2-6,22H,1H3,(H,19,23)(H,25,26)(H,20,21,24)
InChIKeyJZAULFKGFFRHIF-UHFFFAOYSA-N
XLogP2.67
TPSA343.14 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.74
LogP ≤ 52.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Analyze 3-[[2-(5-hydroxy-4-methoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)thiophen-3-yl]carbamoyl]pyridine-4-carboxylic acid;4-[[2-(5-hydroxy-4-methoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)thiophen-3-yl]carbamoyl]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-hydroxy-4-methoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)thiophen-3-yl]carbamoyl]pyridine-4-carboxylic acid;4-[[2-(5-hydroxy-4-methoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)thiophen-3-yl]carbamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 3-[[2-(5-hydroxy-4-methoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)thiophen-3-yl]carbamoyl]pyridine-4-carboxylic acid;4-[[2-(5-hydroxy-4-methoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)thiophen-3-yl]carbamoyl]pyridine-3-carboxylic acid (CID 159065850) is 3-[[2-(5-hydroxy-4-methoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)thiophen-3-yl]carbamoyl]pyridine-4-carboxylic acid;4-[[2-(5-hydroxy-4-methoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)thiophen-3-yl]carbamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 3-[[2-(5-hydroxy-4-methoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)thiophen-3-yl]carbamoyl]pyridine-4-carboxylic acid;4-[[2-(5-hydroxy-4-methoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)thiophen-3-yl]carbamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 3-[[2-(5-hydroxy-4-methoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)thiophen-3-yl]carbamoyl]pyridine-4-carboxylic acid;4-[[2-(5-hydroxy-4-methoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)thiophen-3-yl]carbamoyl]pyridine-3-carboxylic acid is COC(=O)c1nc(-c2sccc2NC(=O)c2ccncc2C(=O)O)[nH]c(=O)c1O.COC(=O)c1nc(-c2sccc2NC(=O)c2cnccc2C(=O)O)[nH]c(=O)c1O.
What is the InChIKey of 3-[[2-(5-hydroxy-4-methoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)thiophen-3-yl]carbamoyl]pyridine-4-carboxylic acid;4-[[2-(5-hydroxy-4-methoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)thiophen-3-yl]carbamoyl]pyridine-3-carboxylic acid?
The InChIKey is JZAULFKGFFRHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H12N4O7S/c1-28-17(27)10-11(22)15(24)21-13(20-10)12-9(3-5-29-12)19-14(23)8-6-18-4-2-7(8)16(25)26;1-28-17(27)10-11(22)15(24)21-13(20-10)12-9(3-5-29-12)19-14(23)7-2-4-18-6-8(7)16(25)26/h2*2-6,22H,1H3,(H,19,23)(H,25,26)(H,20,21,24).
What are the key properties of 3-[[2-(5-hydroxy-4-methoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)thiophen-3-yl]carbamoyl]pyridine-4-carboxylic acid;4-[[2-(5-hydroxy-4-methoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)thiophen-3-yl]carbamoyl]pyridine-3-carboxylic acid?
3-[[2-(5-hydroxy-4-methoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)thiophen-3-yl]carbamoyl]pyridine-4-carboxylic acid;4-[[2-(5-hydroxy-4-methoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)thiophen-3-yl]carbamoyl]pyridine-3-carboxylic acid has a molecular weight of 832.74 g/mol, XLogP of 2.67, 10 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-hydroxy-4-methoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)thiophen-3-yl]carbamoyl]pyridine-4-carboxylic acid;4-[[2-(5-hydroxy-4-methoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)thiophen-3-yl]carbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 159065850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).