ethyl 3-methyl-5-[(1-phenylpyrazole-4-carbonyl)amino]thiophene-2-carboxylate

C18H17N3O3S — CID 55414035

IUPACethyl 3-methyl-5-[(1-phenylpyrazole-4-carbonyl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cnn(-c3ccccc3)c2)cc1C
InChIInChI=1S/C18H17N3O3S/c1-3-24-18(23)16-12(2)9-15(25-16)20-17(22)13-10-19-21(11-13)14-7-5-4-6-8-14/h4-11H,3H2,1-2H3,(H,20,22)
InChIKeyVIQCFXUFJTYFPF-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.67
Rot. Bonds5

About ethyl 3-methyl-5-[(1-phenylpyrazole-4-carbonyl)amino]thiophene-2-carboxylate

ethyl 3-methyl-5-[(1-phenylpyrazole-4-carbonyl)amino]thiophene-2-carboxylate (PubChem CID 55414035) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is ethyl 3-methyl-5-[(1-phenylpyrazole-4-carbonyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[(1-phenylpyrazole-4-carbonyl)amino]thiophene-2-carboxylate
PubChem CID55414035
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Nameethyl 3-methyl-5-[(1-phenylpyrazole-4-carbonyl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cnn(-c3ccccc3)c2)cc1C
InChIInChI=1S/C18H17N3O3S/c1-3-24-18(23)16-12(2)9-15(25-16)20-17(22)13-10-19-21(11-13)14-7-5-4-6-8-14/h4-11H,3H2,1-2H3,(H,20,22)
InChIKeyVIQCFXUFJTYFPF-UHFFFAOYSA-N
XLogP3.67
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-[(1-phenylpyrazole-4-carbonyl)amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[(1-phenylpyrazole-4-carbonyl)amino]thiophene-2-carboxylate (CID 55414035) is ethyl 3-methyl-5-[(1-phenylpyrazole-4-carbonyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[(1-phenylpyrazole-4-carbonyl)amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[(1-phenylpyrazole-4-carbonyl)amino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2cnn(-c3ccccc3)c2)cc1C.
What is the InChIKey of ethyl 3-methyl-5-[(1-phenylpyrazole-4-carbonyl)amino]thiophene-2-carboxylate?
The InChIKey is VIQCFXUFJTYFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-3-24-18(23)16-12(2)9-15(25-16)20-17(22)13-10-19-21(11-13)14-7-5-4-6-8-14/h4-11H,3H2,1-2H3,(H,20,22).
What are the key properties of ethyl 3-methyl-5-[(1-phenylpyrazole-4-carbonyl)amino]thiophene-2-carboxylate?
ethyl 3-methyl-5-[(1-phenylpyrazole-4-carbonyl)amino]thiophene-2-carboxylate has a molecular weight of 355.42 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-[(1-phenylpyrazole-4-carbonyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 55414035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).