N-ethyl-N-spiro[1-azabicyclo[2.2.1]heptane-2,1'-cyclopropane]-3-yl-1-benzothiophene-6-carboxamide

C19H22N2OS — CID 163711340

IUPACN-ethyl-N-spiro[1-azabicyclo[2.2.1]heptane-2,1'-cyclopropane]-3-yl-1-benzothiophene-6-carboxamide
SMILESCCN(C(=O)c1ccc2ccsc2c1)C1C2CCN(C2)C12CC2
InChIInChI=1S/C19H22N2OS/c1-2-21(17-15-5-9-20(12-15)19(17)7-8-19)18(22)14-4-3-13-6-10-23-16(13)11-14/h3-4,6,10-11,15,17H,2,5,7-9,12H2,1H3
InChIKeyKJMIHMNVHZZCBZ-UHFFFAOYSA-N
MW326.46 g/mol
LogP3.60
Rot. Bonds3

About N-ethyl-N-spiro[1-azabicyclo[2.2.1]heptane-2,1'-cyclopropane]-3-yl-1-benzothiophene-6-carboxamide

N-ethyl-N-spiro[1-azabicyclo[2.2.1]heptane-2,1'-cyclopropane]-3-yl-1-benzothiophene-6-carboxamide (PubChem CID 163711340) has the molecular formula C19H22N2OS and a molecular weight of 326.46 g/mol. Its IUPAC name is N-ethyl-N-spiro[1-azabicyclo[2.2.1]heptane-2,1'-cyclopropane]-3-yl-1-benzothiophene-6-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-spiro[1-azabicyclo[2.2.1]heptane-2,1'-cyclopropane]-3-yl-1-benzothiophene-6-carboxamide
PubChem CID163711340
Molecular FormulaC19H22N2OS
Molecular Weight326.46 g/mol
Exact Mass326.15
IUPAC NameN-ethyl-N-spiro[1-azabicyclo[2.2.1]heptane-2,1'-cyclopropane]-3-yl-1-benzothiophene-6-carboxamide
SMILESCCN(C(=O)c1ccc2ccsc2c1)C1C2CCN(C2)C12CC2
InChIInChI=1S/C19H22N2OS/c1-2-21(17-15-5-9-20(12-15)19(17)7-8-19)18(22)14-4-3-13-6-10-23-16(13)11-14/h3-4,6,10-11,15,17H,2,5,7-9,12H2,1H3
InChIKeyKJMIHMNVHZZCBZ-UHFFFAOYSA-N
XLogP3.60
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-spiro[1-azabicyclo[2.2.1]heptane-2,1'-cyclopropane]-3-yl-1-benzothiophene-6-carboxamide?
The IUPAC name of N-ethyl-N-spiro[1-azabicyclo[2.2.1]heptane-2,1'-cyclopropane]-3-yl-1-benzothiophene-6-carboxamide (CID 163711340) is N-ethyl-N-spiro[1-azabicyclo[2.2.1]heptane-2,1'-cyclopropane]-3-yl-1-benzothiophene-6-carboxamide.
What is the SMILES notation for N-ethyl-N-spiro[1-azabicyclo[2.2.1]heptane-2,1'-cyclopropane]-3-yl-1-benzothiophene-6-carboxamide?
The canonical SMILES for N-ethyl-N-spiro[1-azabicyclo[2.2.1]heptane-2,1'-cyclopropane]-3-yl-1-benzothiophene-6-carboxamide is CCN(C(=O)c1ccc2ccsc2c1)C1C2CCN(C2)C12CC2.
What is the InChIKey of N-ethyl-N-spiro[1-azabicyclo[2.2.1]heptane-2,1'-cyclopropane]-3-yl-1-benzothiophene-6-carboxamide?
The InChIKey is KJMIHMNVHZZCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2OS/c1-2-21(17-15-5-9-20(12-15)19(17)7-8-19)18(22)14-4-3-13-6-10-23-16(13)11-14/h3-4,6,10-11,15,17H,2,5,7-9,12H2,1H3.
What are the key properties of N-ethyl-N-spiro[1-azabicyclo[2.2.1]heptane-2,1'-cyclopropane]-3-yl-1-benzothiophene-6-carboxamide?
N-ethyl-N-spiro[1-azabicyclo[2.2.1]heptane-2,1'-cyclopropane]-3-yl-1-benzothiophene-6-carboxamide has a molecular weight of 326.46 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-spiro[1-azabicyclo[2.2.1]heptane-2,1'-cyclopropane]-3-yl-1-benzothiophene-6-carboxamide is sourced from PubChem (CID 163711340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).