5-hydroxy-2-[4-(naphthalen-1-ylsulfonylcarbamoylamino)thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid

C20H14N4O7S2 — CID 135434719

IUPAC5-hydroxy-2-[4-(naphthalen-1-ylsulfonylcarbamoylamino)thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESO=C(Nc1cscc1-c1nc(C(=O)O)c(O)c(=O)[nH]1)NS(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C20H14N4O7S2/c25-16-15(19(27)28)22-17(23-18(16)26)12-8-32-9-13(12)21-20(29)24-33(30,31)14-7-3-5-10-4-1-2-6-11(10)14/h1-9,25H,(H,27,28)(H2,21,24,29)(H,22,23,26)
InChIKeyCMCIMXJGFXCFQD-UHFFFAOYSA-N
MW486.49 g/mol
LogP2.57
Rot. Bonds5

About 5-hydroxy-2-[4-(naphthalen-1-ylsulfonylcarbamoylamino)thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid

5-hydroxy-2-[4-(naphthalen-1-ylsulfonylcarbamoylamino)thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid (PubChem CID 135434719) has the molecular formula C20H14N4O7S2 and a molecular weight of 486.49 g/mol. Its IUPAC name is 5-hydroxy-2-[4-(naphthalen-1-ylsulfonylcarbamoylamino)thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-2-[4-(naphthalen-1-ylsulfonylcarbamoylamino)thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
PubChem CID135434719
Molecular FormulaC20H14N4O7S2
Molecular Weight486.49 g/mol
Exact Mass486.03
IUPAC Name5-hydroxy-2-[4-(naphthalen-1-ylsulfonylcarbamoylamino)thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESO=C(Nc1cscc1-c1nc(C(=O)O)c(O)c(=O)[nH]1)NS(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C20H14N4O7S2/c25-16-15(19(27)28)22-17(23-18(16)26)12-8-32-9-13(12)21-20(29)24-33(30,31)14-7-3-5-10-4-1-2-6-11(10)14/h1-9,25H,(H,27,28)(H2,21,24,29)(H,22,23,26)
InChIKeyCMCIMXJGFXCFQD-UHFFFAOYSA-N
XLogP2.57
TPSA178.55 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 52.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[4-(naphthalen-1-ylsulfonylcarbamoylamino)thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 5-hydroxy-2-[4-(naphthalen-1-ylsulfonylcarbamoylamino)thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid (CID 135434719) is 5-hydroxy-2-[4-(naphthalen-1-ylsulfonylcarbamoylamino)thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-hydroxy-2-[4-(naphthalen-1-ylsulfonylcarbamoylamino)thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-hydroxy-2-[4-(naphthalen-1-ylsulfonylcarbamoylamino)thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid is O=C(Nc1cscc1-c1nc(C(=O)O)c(O)c(=O)[nH]1)NS(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of 5-hydroxy-2-[4-(naphthalen-1-ylsulfonylcarbamoylamino)thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
The InChIKey is CMCIMXJGFXCFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O7S2/c25-16-15(19(27)28)22-17(23-18(16)26)12-8-32-9-13(12)21-20(29)24-33(30,31)14-7-3-5-10-4-1-2-6-11(10)14/h1-9,25H,(H,27,28)(H2,21,24,29)(H,22,23,26).
What are the key properties of 5-hydroxy-2-[4-(naphthalen-1-ylsulfonylcarbamoylamino)thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
5-hydroxy-2-[4-(naphthalen-1-ylsulfonylcarbamoylamino)thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid has a molecular weight of 486.49 g/mol, XLogP of 2.57, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[4-(naphthalen-1-ylsulfonylcarbamoylamino)thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 135434719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).