ethyl 4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate

C18H24N2O3S — CID 1438921

IUPACethyl 4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2sccc2n1CC(=O)N1C[C@H](C)C[C@@H](C)C1
InChIInChI=1S/C18H24N2O3S/c1-4-23-18(22)15-8-16-14(5-6-24-16)20(15)11-17(21)19-9-12(2)7-13(3)10-19/h5-6,8,12-13H,4,7,9-11H2,1-3H3/t12-,13-/m1/s1
InChIKeyNGHBSHKHGNFTGA-CHWSQXEVSA-N
MW348.47 g/mol
LogP3.38
Rot. Bonds4

About ethyl 4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate

ethyl 4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate (PubChem CID 1438921) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is ethyl 4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate
PubChem CID1438921
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Nameethyl 4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2sccc2n1CC(=O)N1C[C@H](C)C[C@@H](C)C1
InChIInChI=1S/C18H24N2O3S/c1-4-23-18(22)15-8-16-14(5-6-24-16)20(15)11-17(21)19-9-12(2)7-13(3)10-19/h5-6,8,12-13H,4,7,9-11H2,1-3H3/t12-,13-/m1/s1
InChIKeyNGHBSHKHGNFTGA-CHWSQXEVSA-N
XLogP3.38
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]thieno[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 ethyl 4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate (CID 1438921) is ethyl 4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1cc2sccc2n1CC(=O)N1C[C@H](C)C[C@@H](C)C1.
What is the InChIKey of ethyl 4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate?
The InChIKey is NGHBSHKHGNFTGA-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-4-23-18(22)15-8-16-14(5-6-24-16)20(15)11-17(21)19-9-12(2)7-13(3)10-19/h5-6,8,12-13H,4,7,9-11H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of ethyl 4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate?
ethyl 4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate has a molecular weight of 348.47 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 1438921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).