ethyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C17H21N3O3S — CID 2056597

IUPACethyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccn(CC)n2)sc2c1CCCC2
InChIInChI=1S/C17H21N3O3S/c1-3-20-10-9-12(19-20)15(21)18-16-14(17(22)23-4-2)11-7-5-6-8-13(11)24-16/h9-10H,3-8H2,1-2H3,(H,18,21)
InChIKeyKPAJBGDOAXZQTM-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.27
Rot. Bonds5

About ethyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2056597) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is ethyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2056597
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Nameethyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccn(CC)n2)sc2c1CCCC2
InChIInChI=1S/C17H21N3O3S/c1-3-20-10-9-12(19-20)15(21)18-16-14(17(22)23-4-2)11-7-5-6-8-13(11)24-16/h9-10H,3-8H2,1-2H3,(H,18,21)
InChIKeyKPAJBGDOAXZQTM-UHFFFAOYSA-N
XLogP3.27
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2056597) is ethyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccn(CC)n2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is KPAJBGDOAXZQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-3-20-10-9-12(19-20)15(21)18-16-14(17(22)23-4-2)11-7-5-6-8-13(11)24-16/h9-10H,3-8H2,1-2H3,(H,18,21).
What are the key properties of ethyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 347.44 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2056597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).