2-(3-aminothiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid;hydrochloride

C9H8ClN3O4S — CID 135466456

IUPAC2-(3-aminothiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid;hydrochloride
SMILESCl.Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1
InChIInChI=1S/C9H7N3O4S.ClH/c10-3-1-2-17-6(3)7-11-4(9(15)16)5(13)8(14)12-7;/h1-2,13H,10H2,(H,15,16)(H,11,12,14);1H
InChIKeyMHBSJWUSEKHLBM-UHFFFAOYSA-N
MW289.70 g/mol
LogP0.91
Rot. Bonds2

About 2-(3-aminothiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid;hydrochloride

2-(3-aminothiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid;hydrochloride (PubChem CID 135466456) has the molecular formula C9H8ClN3O4S and a molecular weight of 289.70 g/mol. Its IUPAC name is 2-(3-aminothiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-(3-aminothiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid;hydrochloride
PubChem CID135466456
Molecular FormulaC9H8ClN3O4S
Molecular Weight289.70 g/mol
Exact Mass288.99
IUPAC Name2-(3-aminothiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid;hydrochloride
SMILESCl.Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1
InChIInChI=1S/C9H7N3O4S.ClH/c10-3-1-2-17-6(3)7-11-4(9(15)16)5(13)8(14)12-7;/h1-2,13H,10H2,(H,15,16)(H,11,12,14);1H
InChIKeyMHBSJWUSEKHLBM-UHFFFAOYSA-N
XLogP0.91
TPSA129.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.70
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-benzamidothiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135427952
2-(3-aminothiophen-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid
CID 68884349
5-hydroxy-6-oxo-2-[3-(piperidine-1-carbonylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
CID 135434562
2-[3-(benzylcarbamoylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434428
2-[3-(cyclopentyloxycarbonylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434486
5-hydroxy-2-(5-methylthiophen-2-yl)-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434622
5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylic acid;methyl 5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylate
CID 159744997
5-hydroxy-2-[3-[(2-hydroxy-1-phenylethyl)carbamoylamino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434447
5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
CID 135434442
5-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434746
5-hydroxy-2-[3-[[2-(2-methylpropylamino)-2-phenylacetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434545
methyl 2-(3-formylthiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
CID 135723517

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminothiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid;hydrochloride?
The IUPAC name of 2-(3-aminothiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid;hydrochloride (CID 135466456) is 2-(3-aminothiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-(3-aminothiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 2-(3-aminothiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid;hydrochloride is Cl.Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1.
What is the InChIKey of 2-(3-aminothiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid;hydrochloride?
The InChIKey is MHBSJWUSEKHLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O4S.ClH/c10-3-1-2-17-6(3)7-11-4(9(15)16)5(13)8(14)12-7;/h1-2,13H,10H2,(H,15,16)(H,11,12,14);1H.
What are the key properties of 2-(3-aminothiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid;hydrochloride?
2-(3-aminothiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid;hydrochloride has a molecular weight of 289.70 g/mol, XLogP of 0.91, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminothiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 135466456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).