3-oxo-2-propyl-N-(thiophen-2-ylmethyl)-1H-isoindole-4-carboxamide

C17H18N2O2S — CID 3245972

IUPAC3-oxo-2-propyl-N-(thiophen-2-ylmethyl)-1H-isoindole-4-carboxamide
SMILESCCCN1Cc2cccc(C(=O)NCc3cccs3)c2C1=O
InChIInChI=1S/C17H18N2O2S/c1-2-8-19-11-12-5-3-7-14(15(12)17(19)21)16(20)18-10-13-6-4-9-22-13/h3-7,9H,2,8,10-11H2,1H3,(H,18,20)
InChIKeyBPFXRHRATARCRW-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.04
Rot. Bonds5

About 3-oxo-2-propyl-N-(thiophen-2-ylmethyl)-1H-isoindole-4-carboxamide

3-oxo-2-propyl-N-(thiophen-2-ylmethyl)-1H-isoindole-4-carboxamide (PubChem CID 3245972) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-oxo-2-propyl-N-(thiophen-2-ylmethyl)-1H-isoindole-4-carboxamide.

Molecular Properties

Compound Name3-oxo-2-propyl-N-(thiophen-2-ylmethyl)-1H-isoindole-4-carboxamide
PubChem CID3245972
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name3-oxo-2-propyl-N-(thiophen-2-ylmethyl)-1H-isoindole-4-carboxamide
SMILESCCCN1Cc2cccc(C(=O)NCc3cccs3)c2C1=O
InChIInChI=1S/C17H18N2O2S/c1-2-8-19-11-12-5-3-7-14(15(12)17(19)21)16(20)18-10-13-6-4-9-22-13/h3-7,9H,2,8,10-11H2,1H3,(H,18,20)
InChIKeyBPFXRHRATARCRW-UHFFFAOYSA-N
XLogP3.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-propyl-N-(thiophen-2-ylmethyl)-1H-isoindole-4-carboxamide?
The IUPAC name of 3-oxo-2-propyl-N-(thiophen-2-ylmethyl)-1H-isoindole-4-carboxamide (CID 3245972) is 3-oxo-2-propyl-N-(thiophen-2-ylmethyl)-1H-isoindole-4-carboxamide.
What is the SMILES notation for 3-oxo-2-propyl-N-(thiophen-2-ylmethyl)-1H-isoindole-4-carboxamide?
The canonical SMILES for 3-oxo-2-propyl-N-(thiophen-2-ylmethyl)-1H-isoindole-4-carboxamide is CCCN1Cc2cccc(C(=O)NCc3cccs3)c2C1=O.
What is the InChIKey of 3-oxo-2-propyl-N-(thiophen-2-ylmethyl)-1H-isoindole-4-carboxamide?
The InChIKey is BPFXRHRATARCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-2-8-19-11-12-5-3-7-14(15(12)17(19)21)16(20)18-10-13-6-4-9-22-13/h3-7,9H,2,8,10-11H2,1H3,(H,18,20).
What are the key properties of 3-oxo-2-propyl-N-(thiophen-2-ylmethyl)-1H-isoindole-4-carboxamide?
3-oxo-2-propyl-N-(thiophen-2-ylmethyl)-1H-isoindole-4-carboxamide has a molecular weight of 314.41 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-propyl-N-(thiophen-2-ylmethyl)-1H-isoindole-4-carboxamide is sourced from PubChem (CID 3245972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).