[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate

C21H26N2O4S — CID 2483351

IUPAC[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)N(Cc1ccccc1)C(C)C
InChIInChI=1S/C21H26N2O4S/c1-13(2)23(11-17-9-7-6-8-10-17)18(25)12-27-21(26)19-14(3)15(4)28-20(19)22-16(5)24/h6-10,13H,11-12H2,1-5H3,(H,22,24)
InChIKeySYAKFDLWQQCXMQ-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.92
Rot. Bonds7

About [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate

[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate (PubChem CID 2483351) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
PubChem CID2483351
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)N(Cc1ccccc1)C(C)C
InChIInChI=1S/C21H26N2O4S/c1-13(2)23(11-17-9-7-6-8-10-17)18(25)12-27-21(26)19-14(3)15(4)28-20(19)22-16(5)24/h6-10,13H,11-12H2,1-5H3,(H,22,24)
InChIKeySYAKFDLWQQCXMQ-UHFFFAOYSA-N
XLogP3.92
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate 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-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate (CID 2483351) is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate is CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)N(Cc1ccccc1)C(C)C.
What is the InChIKey of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is SYAKFDLWQQCXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-13(2)23(11-17-9-7-6-8-10-17)18(25)12-27-21(26)19-14(3)15(4)28-20(19)22-16(5)24/h6-10,13H,11-12H2,1-5H3,(H,22,24).
What are the key properties of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 402.52 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 2483351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).