2-benzyl-N-ethyl-1,3-dioxo-N-(thiophen-2-ylmethyl)isoindole-5-carboxamide

C23H20N2O3S — CID 46430983

IUPAC2-benzyl-N-ethyl-1,3-dioxo-N-(thiophen-2-ylmethyl)isoindole-5-carboxamide
SMILESCCN(Cc1cccs1)C(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C23H20N2O3S/c1-2-24(15-18-9-6-12-29-18)21(26)17-10-11-19-20(13-17)23(28)25(22(19)27)14-16-7-4-3-5-8-16/h3-13H,2,14-15H2,1H3
InChIKeyCYKLQSRUYOFSLS-UHFFFAOYSA-N
MW404.49 g/mol
LogP4.21
Rot. Bonds6

About 2-benzyl-N-ethyl-1,3-dioxo-N-(thiophen-2-ylmethyl)isoindole-5-carboxamide

2-benzyl-N-ethyl-1,3-dioxo-N-(thiophen-2-ylmethyl)isoindole-5-carboxamide (PubChem CID 46430983) has the molecular formula C23H20N2O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is 2-benzyl-N-ethyl-1,3-dioxo-N-(thiophen-2-ylmethyl)isoindole-5-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-ethyl-1,3-dioxo-N-(thiophen-2-ylmethyl)isoindole-5-carboxamide
PubChem CID46430983
Molecular FormulaC23H20N2O3S
Molecular Weight404.49 g/mol
Exact Mass404.12
IUPAC Name2-benzyl-N-ethyl-1,3-dioxo-N-(thiophen-2-ylmethyl)isoindole-5-carboxamide
SMILESCCN(Cc1cccs1)C(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C23H20N2O3S/c1-2-24(15-18-9-6-12-29-18)21(26)17-10-11-19-20(13-17)23(28)25(22(19)27)14-16-7-4-3-5-8-16/h3-13H,2,14-15H2,1H3
InChIKeyCYKLQSRUYOFSLS-UHFFFAOYSA-N
XLogP4.21
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-N-ethyl-N-(2-methylprop-2-enyl)-1,3-dioxoisoindole-5-carboxamide
CID 31832326
N-methyl-1,3-dioxo-2-(2-phenylethyl)-N-(thiophen-2-ylmethyl)isoindole-5-carboxamide
CID 26558416
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 47021814
N-ethyl-4-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 134014370
4-chloro-N-ethyl-N-(thiophen-2-ylmethyl)benzamide
CID 78801917
2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193
N-ethyl-4-fluoro-N-(thiophen-2-ylmethyl)benzamide
CID 60655445
3,4-diethoxy-N-ethyl-N-(thiophen-2-ylmethyl)benzamide
CID 78801031
N-ethyl-3-(methylsulfonylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 78811486
3-amino-N-ethyl-N-(thiophen-2-ylmethyl)benzamide
CID 60940215
4-[ethyl(thiophen-2-ylmethyl)carbamoyl]pyridine-2-carboxylic acid
CID 115730228
3-[(1,3-dioxoisoindol-2-yl)methyl]-N-ethyl-N-(2-methylprop-2-enyl)benzamide
CID 60519917

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-ethyl-1,3-dioxo-N-(thiophen-2-ylmethyl)isoindole-5-carboxamide?
The IUPAC name of 2-benzyl-N-ethyl-1,3-dioxo-N-(thiophen-2-ylmethyl)isoindole-5-carboxamide (CID 46430983) is 2-benzyl-N-ethyl-1,3-dioxo-N-(thiophen-2-ylmethyl)isoindole-5-carboxamide.
What is the SMILES notation for 2-benzyl-N-ethyl-1,3-dioxo-N-(thiophen-2-ylmethyl)isoindole-5-carboxamide?
The canonical SMILES for 2-benzyl-N-ethyl-1,3-dioxo-N-(thiophen-2-ylmethyl)isoindole-5-carboxamide is CCN(Cc1cccs1)C(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O.
What is the InChIKey of 2-benzyl-N-ethyl-1,3-dioxo-N-(thiophen-2-ylmethyl)isoindole-5-carboxamide?
The InChIKey is CYKLQSRUYOFSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S/c1-2-24(15-18-9-6-12-29-18)21(26)17-10-11-19-20(13-17)23(28)25(22(19)27)14-16-7-4-3-5-8-16/h3-13H,2,14-15H2,1H3.
What are the key properties of 2-benzyl-N-ethyl-1,3-dioxo-N-(thiophen-2-ylmethyl)isoindole-5-carboxamide?
2-benzyl-N-ethyl-1,3-dioxo-N-(thiophen-2-ylmethyl)isoindole-5-carboxamide has a molecular weight of 404.49 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-ethyl-1,3-dioxo-N-(thiophen-2-ylmethyl)isoindole-5-carboxamide is sourced from PubChem (CID 46430983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).