[2-(cyclohexylamino)-2-oxo-1-pyridin-2-ylethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate

C21H23N3O3S — CID 3228542

IUPAC[2-(cyclohexylamino)-2-oxo-1-pyridin-2-ylethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate
SMILESCn1c(C(=O)OC(C(=O)NC2CCCCC2)c2ccccn2)cc2sccc21
InChIInChI=1S/C21H23N3O3S/c1-24-16-10-12-28-18(16)13-17(24)21(26)27-19(15-9-5-6-11-22-15)20(25)23-14-7-3-2-4-8-14/h5-6,9-14,19H,2-4,7-8H2,1H3,(H,23,25)
InChIKeyGIEJIAIRYKSRHU-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.98
Rot. Bonds5

About [2-(cyclohexylamino)-2-oxo-1-pyridin-2-ylethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate

[2-(cyclohexylamino)-2-oxo-1-pyridin-2-ylethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate (PubChem CID 3228542) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxo-1-pyridin-2-ylethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxo-1-pyridin-2-ylethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate
PubChem CID3228542
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name[2-(cyclohexylamino)-2-oxo-1-pyridin-2-ylethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate
SMILESCn1c(C(=O)OC(C(=O)NC2CCCCC2)c2ccccn2)cc2sccc21
InChIInChI=1S/C21H23N3O3S/c1-24-16-10-12-28-18(16)13-17(24)21(26)27-19(15-9-5-6-11-22-15)20(25)23-14-7-3-2-4-8-14/h5-6,9-14,19H,2-4,7-8H2,1H3,(H,23,25)
InChIKeyGIEJIAIRYKSRHU-UHFFFAOYSA-N
XLogP3.98
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(cyclohexylamino)-2-oxo-1-pyridin-2-ylethyl] 4-methylthieno[3,2-b]pyrrole-5-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-(cyclohexylamino)-2-oxo-1-pyridin-2-ylethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of [2-(cyclohexylamino)-2-oxo-1-pyridin-2-ylethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate (CID 3228542) is [2-(cyclohexylamino)-2-oxo-1-pyridin-2-ylethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxo-1-pyridin-2-ylethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxo-1-pyridin-2-ylethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate is Cn1c(C(=O)OC(C(=O)NC2CCCCC2)c2ccccn2)cc2sccc21.
What is the InChIKey of [2-(cyclohexylamino)-2-oxo-1-pyridin-2-ylethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate?
The InChIKey is GIEJIAIRYKSRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-24-16-10-12-28-18(16)13-17(24)21(26)27-19(15-9-5-6-11-22-15)20(25)23-14-7-3-2-4-8-14/h5-6,9-14,19H,2-4,7-8H2,1H3,(H,23,25).
What are the key properties of [2-(cyclohexylamino)-2-oxo-1-pyridin-2-ylethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate?
[2-(cyclohexylamino)-2-oxo-1-pyridin-2-ylethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxo-1-pyridin-2-ylethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 3228542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).