3-(4-pyrrolidin-1-ylsulfonylmorpholin-2-yl)-1-benzothiophene-2-carboxamide

C17H21N3O4S2 — CID 110089169

IUPAC3-(4-pyrrolidin-1-ylsulfonylmorpholin-2-yl)-1-benzothiophene-2-carboxamide
SMILESNC(=O)c1sc2ccccc2c1C1CN(S(=O)(=O)N2CCCC2)CCO1
InChIInChI=1S/C17H21N3O4S2/c18-17(21)16-15(12-5-1-2-6-14(12)25-16)13-11-20(9-10-24-13)26(22,23)19-7-3-4-8-19/h1-2,5-6,13H,3-4,7-11H2,(H2,18,21)
InChIKeyLRXBJVUEZFOVDQ-UHFFFAOYSA-N
MW395.51 g/mol
LogP1.71
Rot. Bonds4

About 3-(4-pyrrolidin-1-ylsulfonylmorpholin-2-yl)-1-benzothiophene-2-carboxamide

3-(4-pyrrolidin-1-ylsulfonylmorpholin-2-yl)-1-benzothiophene-2-carboxamide (PubChem CID 110089169) has the molecular formula C17H21N3O4S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 3-(4-pyrrolidin-1-ylsulfonylmorpholin-2-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-(4-pyrrolidin-1-ylsulfonylmorpholin-2-yl)-1-benzothiophene-2-carboxamide
PubChem CID110089169
Molecular FormulaC17H21N3O4S2
Molecular Weight395.51 g/mol
Exact Mass395.10
IUPAC Name3-(4-pyrrolidin-1-ylsulfonylmorpholin-2-yl)-1-benzothiophene-2-carboxamide
SMILESNC(=O)c1sc2ccccc2c1C1CN(S(=O)(=O)N2CCCC2)CCO1
InChIInChI=1S/C17H21N3O4S2/c18-17(21)16-15(12-5-1-2-6-14(12)25-16)13-11-20(9-10-24-13)26(22,23)19-7-3-4-8-19/h1-2,5-6,13H,3-4,7-11H2,(H2,18,21)
InChIKeyLRXBJVUEZFOVDQ-UHFFFAOYSA-N
XLogP1.71
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-pyrrolidin-1-ylsulfonylmorpholin-2-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-(4-pyrrolidin-1-ylsulfonylmorpholin-2-yl)-1-benzothiophene-2-carboxamide (CID 110089169) is 3-(4-pyrrolidin-1-ylsulfonylmorpholin-2-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-(4-pyrrolidin-1-ylsulfonylmorpholin-2-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-(4-pyrrolidin-1-ylsulfonylmorpholin-2-yl)-1-benzothiophene-2-carboxamide is NC(=O)c1sc2ccccc2c1C1CN(S(=O)(=O)N2CCCC2)CCO1.
What is the InChIKey of 3-(4-pyrrolidin-1-ylsulfonylmorpholin-2-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is LRXBJVUEZFOVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S2/c18-17(21)16-15(12-5-1-2-6-14(12)25-16)13-11-20(9-10-24-13)26(22,23)19-7-3-4-8-19/h1-2,5-6,13H,3-4,7-11H2,(H2,18,21).
What are the key properties of 3-(4-pyrrolidin-1-ylsulfonylmorpholin-2-yl)-1-benzothiophene-2-carboxamide?
3-(4-pyrrolidin-1-ylsulfonylmorpholin-2-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 395.51 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pyrrolidin-1-ylsulfonylmorpholin-2-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 110089169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).