2-cyclopropyl-N-[2-[(5-methylthiophen-2-yl)methylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide

C20H21N3O3S — CID 47844161

IUPAC2-cyclopropyl-N-[2-[(5-methylthiophen-2-yl)methylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide
SMILESCc1ccc(CNC(=O)CNC(=O)C2c3ccccc3C(=O)N2C2CC2)s1
InChIInChI=1S/C20H21N3O3S/c1-12-6-9-14(27-12)10-21-17(24)11-22-19(25)18-15-4-2-3-5-16(15)20(26)23(18)13-7-8-13/h2-6,9,13,18H,7-8,10-11H2,1H3,(H,21,24)(H,22,25)
InChIKeyHVELYRQEGYPVRP-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.15
Rot. Bonds6

About 2-cyclopropyl-N-[2-[(5-methylthiophen-2-yl)methylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide

2-cyclopropyl-N-[2-[(5-methylthiophen-2-yl)methylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide (PubChem CID 47844161) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-cyclopropyl-N-[2-[(5-methylthiophen-2-yl)methylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[2-[(5-methylthiophen-2-yl)methylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide
PubChem CID47844161
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name2-cyclopropyl-N-[2-[(5-methylthiophen-2-yl)methylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide
SMILESCc1ccc(CNC(=O)CNC(=O)C2c3ccccc3C(=O)N2C2CC2)s1
InChIInChI=1S/C20H21N3O3S/c1-12-6-9-14(27-12)10-21-17(24)11-22-19(25)18-15-4-2-3-5-16(15)20(26)23(18)13-7-8-13/h2-6,9,13,18H,7-8,10-11H2,1H3,(H,21,24)(H,22,25)
InChIKeyHVELYRQEGYPVRP-UHFFFAOYSA-N
XLogP2.15
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-cyclopropyl-N-[2-[(5-methylthiophen-2-yl)methylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[2-[(5-methylthiophen-2-yl)methylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide?
The IUPAC name of 2-cyclopropyl-N-[2-[(5-methylthiophen-2-yl)methylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide (CID 47844161) is 2-cyclopropyl-N-[2-[(5-methylthiophen-2-yl)methylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-[2-[(5-methylthiophen-2-yl)methylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-[2-[(5-methylthiophen-2-yl)methylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide is Cc1ccc(CNC(=O)CNC(=O)C2c3ccccc3C(=O)N2C2CC2)s1.
What is the InChIKey of 2-cyclopropyl-N-[2-[(5-methylthiophen-2-yl)methylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide?
The InChIKey is HVELYRQEGYPVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-12-6-9-14(27-12)10-21-17(24)11-22-19(25)18-15-4-2-3-5-16(15)20(26)23(18)13-7-8-13/h2-6,9,13,18H,7-8,10-11H2,1H3,(H,21,24)(H,22,25).
What are the key properties of 2-cyclopropyl-N-[2-[(5-methylthiophen-2-yl)methylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide?
2-cyclopropyl-N-[2-[(5-methylthiophen-2-yl)methylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide has a molecular weight of 383.47 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[2-[(5-methylthiophen-2-yl)methylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide is sourced from PubChem (CID 47844161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).