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

C18H15N3O6S — CID 135434420

IUPAC5-hydroxy-6-oxo-2-[3-(2-phenylethoxycarbonylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
SMILESO=C(Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1)OCCc1ccccc1
InChIInChI=1S/C18H15N3O6S/c22-13-12(17(24)25)20-15(21-16(13)23)14-11(7-9-28-14)19-18(26)27-8-6-10-4-2-1-3-5-10/h1-5,7,9,22H,6,8H2,(H,19,26)(H,24,25)(H,20,21,23)
InChIKeyHQHVKUJMKGPJFY-UHFFFAOYSA-N
MW401.40 g/mol
LogP2.69
Rot. Bonds6

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

5-hydroxy-6-oxo-2-[3-(2-phenylethoxycarbonylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid (PubChem CID 135434420) has the molecular formula C18H15N3O6S and a molecular weight of 401.40 g/mol. Its IUPAC name is 5-hydroxy-6-oxo-2-[3-(2-phenylethoxycarbonylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-6-oxo-2-[3-(2-phenylethoxycarbonylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
PubChem CID135434420
Molecular FormulaC18H15N3O6S
Molecular Weight401.40 g/mol
Exact Mass401.07
IUPAC Name5-hydroxy-6-oxo-2-[3-(2-phenylethoxycarbonylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
SMILESO=C(Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1)OCCc1ccccc1
InChIInChI=1S/C18H15N3O6S/c22-13-12(17(24)25)20-15(21-16(13)23)14-11(7-9-28-14)19-18(26)27-8-6-10-4-2-1-3-5-10/h1-5,7,9,22H,6,8H2,(H,19,26)(H,24,25)(H,20,21,23)
InChIKeyHQHVKUJMKGPJFY-UHFFFAOYSA-N
XLogP2.69
TPSA141.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-oxo-2-[3-(2-phenylethoxycarbonylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 5-hydroxy-6-oxo-2-[3-(2-phenylethoxycarbonylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid (CID 135434420) is 5-hydroxy-6-oxo-2-[3-(2-phenylethoxycarbonylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-hydroxy-6-oxo-2-[3-(2-phenylethoxycarbonylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-hydroxy-6-oxo-2-[3-(2-phenylethoxycarbonylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid is O=C(Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1)OCCc1ccccc1.
What is the InChIKey of 5-hydroxy-6-oxo-2-[3-(2-phenylethoxycarbonylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid?
The InChIKey is HQHVKUJMKGPJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O6S/c22-13-12(17(24)25)20-15(21-16(13)23)14-11(7-9-28-14)19-18(26)27-8-6-10-4-2-1-3-5-10/h1-5,7,9,22H,6,8H2,(H,19,26)(H,24,25)(H,20,21,23).
What are the key properties of 5-hydroxy-6-oxo-2-[3-(2-phenylethoxycarbonylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid?
5-hydroxy-6-oxo-2-[3-(2-phenylethoxycarbonylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid has a molecular weight of 401.40 g/mol, XLogP of 2.69, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-oxo-2-[3-(2-phenylethoxycarbonylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 135434420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).