ethyl 2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C17H18N2O3S — CID 719354

IUPACethyl 2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccncc2)sc2c1CCCC2
InChIInChI=1S/C17H18N2O3S/c1-2-22-17(21)14-12-5-3-4-6-13(12)23-16(14)19-15(20)11-7-9-18-10-8-11/h7-10H,2-6H2,1H3,(H,19,20)
InChIKeyARCXEUQOHDTRGO-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.45
Rot. Bonds4

About ethyl 2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 719354) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is ethyl 2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID719354
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Nameethyl 2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccncc2)sc2c1CCCC2
InChIInChI=1S/C17H18N2O3S/c1-2-22-17(21)14-12-5-3-4-6-13(12)23-16(14)19-15(20)11-7-9-18-10-8-11/h7-10H,2-6H2,1H3,(H,19,20)
InChIKeyARCXEUQOHDTRGO-UHFFFAOYSA-N
XLogP3.45
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 719354) is ethyl 2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccncc2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is ARCXEUQOHDTRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-2-22-17(21)14-12-5-3-4-6-13(12)23-16(14)19-15(20)11-7-9-18-10-8-11/h7-10H,2-6H2,1H3,(H,19,20).
What are the key properties of ethyl 2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 330.41 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 719354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).