5-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]thiophene-2-carboxylic acid

C17H17N5O4S — CID 154661789

IUPAC5-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]thiophene-2-carboxylic acid
SMILESCCOc1cc(-c2ccc(C(=O)O)s2)ccc1-c1nc(NN)c(N)c(=O)[nH]1
InChIInChI=1S/C17H17N5O4S/c1-2-26-10-7-8(11-5-6-12(27-11)17(24)25)3-4-9(10)14-20-15(22-19)13(18)16(23)21-14/h3-7H,2,18-19H2,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeyJPBHVEJITKMLAJ-UHFFFAOYSA-N
MW387.42 g/mol
LogP2.13
Rot. Bonds6

About 5-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]thiophene-2-carboxylic acid

5-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]thiophene-2-carboxylic acid (PubChem CID 154661789) has the molecular formula C17H17N5O4S and a molecular weight of 387.42 g/mol. Its IUPAC name is 5-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]thiophene-2-carboxylic acid
PubChem CID154661789
Molecular FormulaC17H17N5O4S
Molecular Weight387.42 g/mol
Exact Mass387.10
IUPAC Name5-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]thiophene-2-carboxylic acid
SMILESCCOc1cc(-c2ccc(C(=O)O)s2)ccc1-c1nc(NN)c(N)c(=O)[nH]1
InChIInChI=1S/C17H17N5O4S/c1-2-26-10-7-8(11-5-6-12(27-11)17(24)25)3-4-9(10)14-20-15(22-19)13(18)16(23)21-14/h3-7H,2,18-19H2,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeyJPBHVEJITKMLAJ-UHFFFAOYSA-N
XLogP2.13
TPSA156.35 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 52.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]thiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-methoxybenzoic acid
CID 154661991
2-[4-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]acetic acid
CID 155022523
3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-5-(carboxymethoxy)benzoic acid
CID 154661951
3-[3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoic acid;ethane
CID 154661695
ethyl 2-[3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenoxy]-3-methylbutanoate
CID 154661840
3-[3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid
CID 154661846
3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-fluorobenzoic acid
CID 154661877
2-amino-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid
CID 157313764
3-amino-5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]benzoic acid
CID 154610169
ethyl 2-[3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]acetate
CID 154661975
3-[3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoic acid
CID 154661829
methyl 3-[3-[4-(4-amino-5-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoate
CID 155018040

Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]thiophene-2-carboxylic acid (CID 154661789) is 5-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]thiophene-2-carboxylic acid is CCOc1cc(-c2ccc(C(=O)O)s2)ccc1-c1nc(NN)c(N)c(=O)[nH]1.
What is the InChIKey of 5-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]thiophene-2-carboxylic acid?
The InChIKey is JPBHVEJITKMLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4S/c1-2-26-10-7-8(11-5-6-12(27-11)17(24)25)3-4-9(10)14-20-15(22-19)13(18)16(23)21-14/h3-7H,2,18-19H2,1H3,(H,24,25)(H2,20,21,22,23).
What are the key properties of 5-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]thiophene-2-carboxylic acid?
5-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]thiophene-2-carboxylic acid has a molecular weight of 387.42 g/mol, XLogP of 2.13, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 154661789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).