5-ethyl-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C24H32N2O2S — CID 25163447

IUPAC5-ethyl-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCCC1CCc2sc(C(=O)NCC(c3ccccc3OC)N3CCCC3)cc2C1
InChIInChI=1S/C24H32N2O2S/c1-3-17-10-11-22-18(14-17)15-23(29-22)24(27)25-16-20(26-12-6-7-13-26)19-8-4-5-9-21(19)28-2/h4-5,8-9,15,17,20H,3,6-7,10-14,16H2,1-2H3,(H,25,27)
InChIKeyXAJKVMZMGJANRU-UHFFFAOYSA-N
MW412.60 g/mol
LogP4.84
Rot. Bonds7

About 5-ethyl-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

5-ethyl-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 25163447) has the molecular formula C24H32N2O2S and a molecular weight of 412.60 g/mol. Its IUPAC name is 5-ethyl-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-ethyl-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID25163447
Molecular FormulaC24H32N2O2S
Molecular Weight412.60 g/mol
Exact Mass412.22
IUPAC Name5-ethyl-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCCC1CCc2sc(C(=O)NCC(c3ccccc3OC)N3CCCC3)cc2C1
InChIInChI=1S/C24H32N2O2S/c1-3-17-10-11-22-18(14-17)15-23(29-22)24(27)25-16-20(26-12-6-7-13-26)19-8-4-5-9-21(19)28-2/h4-5,8-9,15,17,20H,3,6-7,10-14,16H2,1-2H3,(H,25,27)
InChIKeyXAJKVMZMGJANRU-UHFFFAOYSA-N
XLogP4.84
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.60
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-ethyl-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 25163447) is 5-ethyl-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-ethyl-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-ethyl-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CCC1CCc2sc(C(=O)NCC(c3ccccc3OC)N3CCCC3)cc2C1.
What is the InChIKey of 5-ethyl-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is XAJKVMZMGJANRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O2S/c1-3-17-10-11-22-18(14-17)15-23(29-22)24(27)25-16-20(26-12-6-7-13-26)19-8-4-5-9-21(19)28-2/h4-5,8-9,15,17,20H,3,6-7,10-14,16H2,1-2H3,(H,25,27).
What are the key properties of 5-ethyl-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
5-ethyl-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 412.60 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 25163447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).