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

C17H24N2O3S — CID 5308557

IUPACethyl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2csc3c2CCCC3)CC1
InChIInChI=1S/C17H24N2O3S/c1-2-22-17(21)19-9-7-12(8-10-19)18-16(20)14-11-23-15-6-4-3-5-13(14)15/h11-12H,2-10H2,1H3,(H,18,20)
InChIKeyRZHTVMIAPAOCBT-UHFFFAOYSA-N
MW336.46 g/mol
LogP2.98
Rot. Bonds3

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

ethyl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)piperidine-1-carboxylate (PubChem CID 5308557) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is ethyl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)piperidine-1-carboxylate
PubChem CID5308557
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Nameethyl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2csc3c2CCCC3)CC1
InChIInChI=1S/C17H24N2O3S/c1-2-22-17(21)19-9-7-12(8-10-19)18-16(20)14-11-23-15-6-4-3-5-13(14)15/h11-12H,2-10H2,1H3,(H,18,20)
InChIKeyRZHTVMIAPAOCBT-UHFFFAOYSA-N
XLogP2.98
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)piperidine-1-carboxylate (CID 5308557) is ethyl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)c2csc3c2CCCC3)CC1.
What is the InChIKey of ethyl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)piperidine-1-carboxylate?
The InChIKey is RZHTVMIAPAOCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-2-22-17(21)19-9-7-12(8-10-19)18-16(20)14-11-23-15-6-4-3-5-13(14)15/h11-12H,2-10H2,1H3,(H,18,20).
What are the key properties of ethyl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)piperidine-1-carboxylate?
ethyl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)piperidine-1-carboxylate has a molecular weight of 336.46 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)piperidine-1-carboxylate is sourced from PubChem (CID 5308557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).