(1R)-N-[7-(1-benzothiophen-2-yl)-1H-isoindol-5-yl]-3-oxocyclopentane-1-carboxamide

C22H18N2O2S — CID 158546424

IUPAC(1R)-N-[7-(1-benzothiophen-2-yl)-1H-isoindol-5-yl]-3-oxocyclopentane-1-carboxamide
SMILESO=C1CC[C@@H](C(=O)Nc2cc3c(c(-c4cc5ccccc5s4)c2)CN=C3)C1
InChIInChI=1S/C22H18N2O2S/c25-17-6-5-14(8-17)22(26)24-16-7-15-11-23-12-19(15)18(10-16)21-9-13-3-1-2-4-20(13)27-21/h1-4,7,9-11,14H,5-6,8,12H2,(H,24,26)/t14-/m1/s1
InChIKeyHPEAAGKJEKAVNL-CQSZACIVSA-N
MW374.47 g/mol
LogP4.81
Rot. Bonds3

About (1R)-N-[7-(1-benzothiophen-2-yl)-1H-isoindol-5-yl]-3-oxocyclopentane-1-carboxamide

(1R)-N-[7-(1-benzothiophen-2-yl)-1H-isoindol-5-yl]-3-oxocyclopentane-1-carboxamide (PubChem CID 158546424) has the molecular formula C22H18N2O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is (1R)-N-[7-(1-benzothiophen-2-yl)-1H-isoindol-5-yl]-3-oxocyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-[7-(1-benzothiophen-2-yl)-1H-isoindol-5-yl]-3-oxocyclopentane-1-carboxamide
PubChem CID158546424
Molecular FormulaC22H18N2O2S
Molecular Weight374.47 g/mol
Exact Mass374.11
IUPAC Name(1R)-N-[7-(1-benzothiophen-2-yl)-1H-isoindol-5-yl]-3-oxocyclopentane-1-carboxamide
SMILESO=C1CC[C@@H](C(=O)Nc2cc3c(c(-c4cc5ccccc5s4)c2)CN=C3)C1
InChIInChI=1S/C22H18N2O2S/c25-17-6-5-14(8-17)22(26)24-16-7-15-11-23-12-19(15)18(10-16)21-9-13-3-1-2-4-20(13)27-21/h1-4,7,9-11,14H,5-6,8,12H2,(H,24,26)/t14-/m1/s1
InChIKeyHPEAAGKJEKAVNL-CQSZACIVSA-N
XLogP4.81
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-[7-(1-benzothiophen-2-yl)-1H-isoindol-5-yl]-3-oxocyclopentane-1-carboxamide?
The IUPAC name of (1R)-N-[7-(1-benzothiophen-2-yl)-1H-isoindol-5-yl]-3-oxocyclopentane-1-carboxamide (CID 158546424) is (1R)-N-[7-(1-benzothiophen-2-yl)-1H-isoindol-5-yl]-3-oxocyclopentane-1-carboxamide.
What is the SMILES notation for (1R)-N-[7-(1-benzothiophen-2-yl)-1H-isoindol-5-yl]-3-oxocyclopentane-1-carboxamide?
The canonical SMILES for (1R)-N-[7-(1-benzothiophen-2-yl)-1H-isoindol-5-yl]-3-oxocyclopentane-1-carboxamide is O=C1CC[C@@H](C(=O)Nc2cc3c(c(-c4cc5ccccc5s4)c2)CN=C3)C1.
What is the InChIKey of (1R)-N-[7-(1-benzothiophen-2-yl)-1H-isoindol-5-yl]-3-oxocyclopentane-1-carboxamide?
The InChIKey is HPEAAGKJEKAVNL-CQSZACIVSA-N. The full InChI is InChI=1S/C22H18N2O2S/c25-17-6-5-14(8-17)22(26)24-16-7-15-11-23-12-19(15)18(10-16)21-9-13-3-1-2-4-20(13)27-21/h1-4,7,9-11,14H,5-6,8,12H2,(H,24,26)/t14-/m1/s1.
What are the key properties of (1R)-N-[7-(1-benzothiophen-2-yl)-1H-isoindol-5-yl]-3-oxocyclopentane-1-carboxamide?
(1R)-N-[7-(1-benzothiophen-2-yl)-1H-isoindol-5-yl]-3-oxocyclopentane-1-carboxamide has a molecular weight of 374.47 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[7-(1-benzothiophen-2-yl)-1H-isoindol-5-yl]-3-oxocyclopentane-1-carboxamide is sourced from PubChem (CID 158546424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).