(2R)-N-[7-(1-benzothiophen-2-yl)-1H-isoindol-5-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide

C22H21N3O2S — CID 162252841

IUPAC(2R)-N-[7-(1-benzothiophen-2-yl)-1H-isoindol-5-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1cc2c(c(-c3cc4ccccc4s3)c1)CN=C2)N1CCC[C@@H]1CO
InChIInChI=1S/C22H21N3O2S/c26-13-17-5-3-7-25(17)22(27)24-16-8-15-11-23-12-19(15)18(10-16)21-9-14-4-1-2-6-20(14)28-21/h1-2,4,6,8-11,17,26H,3,5,7,12-13H2,(H,24,27)/t17-/m1/s1
InChIKeyZYFDRQUBLKQIFX-QGZVFWFLSA-N
MW391.50 g/mol
LogP4.49
Rot. Bonds3

About (2R)-N-[7-(1-benzothiophen-2-yl)-1H-isoindol-5-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide

(2R)-N-[7-(1-benzothiophen-2-yl)-1H-isoindol-5-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide (PubChem CID 162252841) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is (2R)-N-[7-(1-benzothiophen-2-yl)-1H-isoindol-5-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[7-(1-benzothiophen-2-yl)-1H-isoindol-5-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
PubChem CID162252841
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name(2R)-N-[7-(1-benzothiophen-2-yl)-1H-isoindol-5-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1cc2c(c(-c3cc4ccccc4s3)c1)CN=C2)N1CCC[C@@H]1CO
InChIInChI=1S/C22H21N3O2S/c26-13-17-5-3-7-25(17)22(27)24-16-8-15-11-23-12-19(15)18(10-16)21-9-14-4-1-2-6-20(14)28-21/h1-2,4,6,8-11,17,26H,3,5,7,12-13H2,(H,24,27)/t17-/m1/s1
InChIKeyZYFDRQUBLKQIFX-QGZVFWFLSA-N
XLogP4.49
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[7-(1-benzothiophen-2-yl)-1H-isoindol-5-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2R)-N-[7-(1-benzothiophen-2-yl)-1H-isoindol-5-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide (CID 162252841) is (2R)-N-[7-(1-benzothiophen-2-yl)-1H-isoindol-5-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-N-[7-(1-benzothiophen-2-yl)-1H-isoindol-5-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-N-[7-(1-benzothiophen-2-yl)-1H-isoindol-5-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide is O=C(Nc1cc2c(c(-c3cc4ccccc4s3)c1)CN=C2)N1CCC[C@@H]1CO.
What is the InChIKey of (2R)-N-[7-(1-benzothiophen-2-yl)-1H-isoindol-5-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The InChIKey is ZYFDRQUBLKQIFX-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H21N3O2S/c26-13-17-5-3-7-25(17)22(27)24-16-8-15-11-23-12-19(15)18(10-16)21-9-14-4-1-2-6-20(14)28-21/h1-2,4,6,8-11,17,26H,3,5,7,12-13H2,(H,24,27)/t17-/m1/s1.
What are the key properties of (2R)-N-[7-(1-benzothiophen-2-yl)-1H-isoindol-5-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
(2R)-N-[7-(1-benzothiophen-2-yl)-1H-isoindol-5-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide has a molecular weight of 391.50 g/mol, XLogP of 4.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[7-(1-benzothiophen-2-yl)-1H-isoindol-5-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 162252841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).