2-methyl-4-[3-(6-phenylpyridazin-3-yl)propanoylamino]thiophene-3-carboxylic acid

C19H17N3O3S — CID 68691882

IUPAC2-methyl-4-[3-(6-phenylpyridazin-3-yl)propanoylamino]thiophene-3-carboxylic acid
SMILESCc1scc(NC(=O)CCc2ccc(-c3ccccc3)nn2)c1C(=O)O
InChIInChI=1S/C19H17N3O3S/c1-12-18(19(24)25)16(11-26-12)20-17(23)10-8-14-7-9-15(22-21-14)13-5-3-2-4-6-13/h2-7,9,11H,8,10H2,1H3,(H,20,23)(H,24,25)
InChIKeyZUDNKISXGPOOBN-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.78
Rot. Bonds6

About 2-methyl-4-[3-(6-phenylpyridazin-3-yl)propanoylamino]thiophene-3-carboxylic acid

2-methyl-4-[3-(6-phenylpyridazin-3-yl)propanoylamino]thiophene-3-carboxylic acid (PubChem CID 68691882) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is 2-methyl-4-[3-(6-phenylpyridazin-3-yl)propanoylamino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-[3-(6-phenylpyridazin-3-yl)propanoylamino]thiophene-3-carboxylic acid
PubChem CID68691882
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name2-methyl-4-[3-(6-phenylpyridazin-3-yl)propanoylamino]thiophene-3-carboxylic acid
SMILESCc1scc(NC(=O)CCc2ccc(-c3ccccc3)nn2)c1C(=O)O
InChIInChI=1S/C19H17N3O3S/c1-12-18(19(24)25)16(11-26-12)20-17(23)10-8-14-7-9-15(22-21-14)13-5-3-2-4-6-13/h2-7,9,11H,8,10H2,1H3,(H,20,23)(H,24,25)
InChIKeyZUDNKISXGPOOBN-UHFFFAOYSA-N
XLogP3.78
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromophenyl)-4-[3-(2,6-dimethylphenyl)propanoylamino]thiophene-3-carboxylic acid
CID 58191515
3-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 840341
3-(3-chloro-4-methylphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 18267524
3-(2-amino-1,3-thiazol-4-yl)-N-(2,3-dimethylphenyl)propanamide
CID 110330174
N-(2-ethoxyphenyl)-3-(2-methyl-1,3-thiazol-4-yl)propanamide
CID 110332800
N-naphthalen-1-yl-3-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)propanamide
CID 30939336
N-(3-acetamidophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 110423823
N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-phenylpropanamide
CID 28865127
2-fluoro-6-(3-pyridin-2-ylpropanoylamino)benzoic acid
CID 114289600
3-[3-(2-methylphenyl)propanoylamino]thiophene-2-carboxylic acid
CID 62367247
ethyl N-(6-phenylpyridazin-3-yl)carbamate
CID 59867445
4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoic acid
CID 804919

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-(6-phenylpyridazin-3-yl)propanoylamino]thiophene-3-carboxylic acid?
The IUPAC name of 2-methyl-4-[3-(6-phenylpyridazin-3-yl)propanoylamino]thiophene-3-carboxylic acid (CID 68691882) is 2-methyl-4-[3-(6-phenylpyridazin-3-yl)propanoylamino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-methyl-4-[3-(6-phenylpyridazin-3-yl)propanoylamino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-methyl-4-[3-(6-phenylpyridazin-3-yl)propanoylamino]thiophene-3-carboxylic acid is Cc1scc(NC(=O)CCc2ccc(-c3ccccc3)nn2)c1C(=O)O.
What is the InChIKey of 2-methyl-4-[3-(6-phenylpyridazin-3-yl)propanoylamino]thiophene-3-carboxylic acid?
The InChIKey is ZUDNKISXGPOOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-12-18(19(24)25)16(11-26-12)20-17(23)10-8-14-7-9-15(22-21-14)13-5-3-2-4-6-13/h2-7,9,11H,8,10H2,1H3,(H,20,23)(H,24,25).
What are the key properties of 2-methyl-4-[3-(6-phenylpyridazin-3-yl)propanoylamino]thiophene-3-carboxylic acid?
2-methyl-4-[3-(6-phenylpyridazin-3-yl)propanoylamino]thiophene-3-carboxylic acid has a molecular weight of 367.43 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-(6-phenylpyridazin-3-yl)propanoylamino]thiophene-3-carboxylic acid is sourced from PubChem (CID 68691882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).