5-hydroxy-6-oxo-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid

C18H13N3O5S — CID 135434433

IUPAC5-hydroxy-6-oxo-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
SMILESO=C(/C=C/c1ccccc1)Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1
InChIInChI=1S/C18H13N3O5S/c22-12(7-6-10-4-2-1-3-5-10)19-11-8-9-27-15(11)16-20-13(18(25)26)14(23)17(24)21-16/h1-9,23H,(H,19,22)(H,25,26)(H,20,21,24)/b7-6+
InChIKeyRNPXMJZSFVNTOS-VOTSOKGWSA-N
MW383.39 g/mol
LogP2.55
Rot. Bonds5

About 5-hydroxy-6-oxo-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid

5-hydroxy-6-oxo-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid (PubChem CID 135434433) has the molecular formula C18H13N3O5S and a molecular weight of 383.39 g/mol. Its IUPAC name is 5-hydroxy-6-oxo-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-6-oxo-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
PubChem CID135434433
Molecular FormulaC18H13N3O5S
Molecular Weight383.39 g/mol
Exact Mass383.06
IUPAC Name5-hydroxy-6-oxo-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
SMILESO=C(/C=C/c1ccccc1)Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1
InChIInChI=1S/C18H13N3O5S/c22-12(7-6-10-4-2-1-3-5-10)19-11-8-9-27-15(11)16-20-13(18(25)26)14(23)17(24)21-16/h1-9,23H,(H,19,22)(H,25,26)(H,20,21,24)/b7-6+
InChIKeyRNPXMJZSFVNTOS-VOTSOKGWSA-N
XLogP2.55
TPSA132.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-oxo-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 5-hydroxy-6-oxo-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid (CID 135434433) is 5-hydroxy-6-oxo-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-hydroxy-6-oxo-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-hydroxy-6-oxo-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid is O=C(/C=C/c1ccccc1)Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1.
What is the InChIKey of 5-hydroxy-6-oxo-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid?
The InChIKey is RNPXMJZSFVNTOS-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H13N3O5S/c22-12(7-6-10-4-2-1-3-5-10)19-11-8-9-27-15(11)16-20-13(18(25)26)14(23)17(24)21-16/h1-9,23H,(H,19,22)(H,25,26)(H,20,21,24)/b7-6+.
What are the key properties of 5-hydroxy-6-oxo-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid?
5-hydroxy-6-oxo-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid has a molecular weight of 383.39 g/mol, XLogP of 2.55, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-oxo-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 135434433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).