ethyl 5-(thiophene-2-carbonylamino)-1-[2-(thiophene-2-carbonyloxy)ethyl]pyrazole-4-carboxylate

C18H17N3O5S2 — CID 3245192

IUPACethyl 5-(thiophene-2-carbonylamino)-1-[2-(thiophene-2-carbonyloxy)ethyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CCOC(=O)c2cccs2)c1NC(=O)c1cccs1
InChIInChI=1S/C18H17N3O5S2/c1-2-25-17(23)12-11-19-21(7-8-26-18(24)14-6-4-10-28-14)15(12)20-16(22)13-5-3-9-27-13/h3-6,9-11H,2,7-8H2,1H3,(H,20,22)
InChIKeyWQVASELKWNPYLE-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.29
Rot. Bonds8

About ethyl 5-(thiophene-2-carbonylamino)-1-[2-(thiophene-2-carbonyloxy)ethyl]pyrazole-4-carboxylate

ethyl 5-(thiophene-2-carbonylamino)-1-[2-(thiophene-2-carbonyloxy)ethyl]pyrazole-4-carboxylate (PubChem CID 3245192) has the molecular formula C18H17N3O5S2 and a molecular weight of 419.48 g/mol. Its IUPAC name is ethyl 5-(thiophene-2-carbonylamino)-1-[2-(thiophene-2-carbonyloxy)ethyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(thiophene-2-carbonylamino)-1-[2-(thiophene-2-carbonyloxy)ethyl]pyrazole-4-carboxylate
PubChem CID3245192
Molecular FormulaC18H17N3O5S2
Molecular Weight419.48 g/mol
Exact Mass419.06
IUPAC Nameethyl 5-(thiophene-2-carbonylamino)-1-[2-(thiophene-2-carbonyloxy)ethyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CCOC(=O)c2cccs2)c1NC(=O)c1cccs1
InChIInChI=1S/C18H17N3O5S2/c1-2-25-17(23)12-11-19-21(7-8-26-18(24)14-6-4-10-28-14)15(12)20-16(22)13-5-3-9-27-13/h3-6,9-11H,2,7-8H2,1H3,(H,20,22)
InChIKeyWQVASELKWNPYLE-UHFFFAOYSA-N
XLogP3.29
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(thiophene-2-carbonylamino)-1-[2-(thiophene-2-carbonyloxy)ethyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(thiophene-2-carbonylamino)-1-[2-(thiophene-2-carbonyloxy)ethyl]pyrazole-4-carboxylate (CID 3245192) is ethyl 5-(thiophene-2-carbonylamino)-1-[2-(thiophene-2-carbonyloxy)ethyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(thiophene-2-carbonylamino)-1-[2-(thiophene-2-carbonyloxy)ethyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(thiophene-2-carbonylamino)-1-[2-(thiophene-2-carbonyloxy)ethyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(CCOC(=O)c2cccs2)c1NC(=O)c1cccs1.
What is the InChIKey of ethyl 5-(thiophene-2-carbonylamino)-1-[2-(thiophene-2-carbonyloxy)ethyl]pyrazole-4-carboxylate?
The InChIKey is WQVASELKWNPYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5S2/c1-2-25-17(23)12-11-19-21(7-8-26-18(24)14-6-4-10-28-14)15(12)20-16(22)13-5-3-9-27-13/h3-6,9-11H,2,7-8H2,1H3,(H,20,22).
What are the key properties of ethyl 5-(thiophene-2-carbonylamino)-1-[2-(thiophene-2-carbonyloxy)ethyl]pyrazole-4-carboxylate?
ethyl 5-(thiophene-2-carbonylamino)-1-[2-(thiophene-2-carbonyloxy)ethyl]pyrazole-4-carboxylate has a molecular weight of 419.48 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(thiophene-2-carbonylamino)-1-[2-(thiophene-2-carbonyloxy)ethyl]pyrazole-4-carboxylate is sourced from PubChem (CID 3245192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).