tert-butyl 3-(1-hydroxyethyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate

C13H19NO3S — CID 139679528

IUPACtert-butyl 3-(1-hydroxyethyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate
SMILESCC(O)c1scc2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H19NO3S/c1-8(15)11-10-6-14(5-9(10)7-18-11)12(16)17-13(2,3)4/h7-8,15H,5-6H2,1-4H3
InChIKeyVEKUXPVSZHKMER-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.05
Rot. Bonds1

About tert-butyl 3-(1-hydroxyethyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate

tert-butyl 3-(1-hydroxyethyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate (PubChem CID 139679528) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is tert-butyl 3-(1-hydroxyethyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1-hydroxyethyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate
PubChem CID139679528
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Nametert-butyl 3-(1-hydroxyethyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate
SMILESCC(O)c1scc2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H19NO3S/c1-8(15)11-10-6-14(5-9(10)7-18-11)12(16)17-13(2,3)4/h7-8,15H,5-6H2,1-4H3
InChIKeyVEKUXPVSZHKMER-UHFFFAOYSA-N
XLogP3.05
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-(1-hydroxyethyl)-4,6-dihydrothieno[3,4-c]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 tert-butyl 3-(1-hydroxyethyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl 3-(1-hydroxyethyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate (CID 139679528) is tert-butyl 3-(1-hydroxyethyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(1-hydroxyethyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl 3-(1-hydroxyethyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate is CC(O)c1scc2c1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 3-(1-hydroxyethyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate?
The InChIKey is VEKUXPVSZHKMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-8(15)11-10-6-14(5-9(10)7-18-11)12(16)17-13(2,3)4/h7-8,15H,5-6H2,1-4H3.
What are the key properties of tert-butyl 3-(1-hydroxyethyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate?
tert-butyl 3-(1-hydroxyethyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate has a molecular weight of 269.37 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-hydroxyethyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 139679528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).