tert-butyl 3-(2-hydroxypropyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate

C14H21NO3S — CID 67844064

IUPACtert-butyl 3-(2-hydroxypropyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate
SMILESCC(O)Cc1scc2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H21NO3S/c1-9(16)5-12-11-7-15(6-10(11)8-19-12)13(17)18-14(2,3)4/h8-9,16H,5-7H2,1-4H3
InChIKeyIZBSMCAZJOWIEG-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.92
Rot. Bonds2

About tert-butyl 3-(2-hydroxypropyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate

tert-butyl 3-(2-hydroxypropyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate (PubChem CID 67844064) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is tert-butyl 3-(2-hydroxypropyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-hydroxypropyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate
PubChem CID67844064
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Nametert-butyl 3-(2-hydroxypropyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate
SMILESCC(O)Cc1scc2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H21NO3S/c1-9(16)5-12-11-7-15(6-10(11)8-19-12)13(17)18-14(2,3)4/h8-9,16H,5-7H2,1-4H3
InChIKeyIZBSMCAZJOWIEG-UHFFFAOYSA-N
XLogP2.92
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-hydroxypropyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl 3-(2-hydroxypropyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate (CID 67844064) is tert-butyl 3-(2-hydroxypropyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-hydroxypropyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl 3-(2-hydroxypropyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate is CC(O)Cc1scc2c1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 3-(2-hydroxypropyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate?
The InChIKey is IZBSMCAZJOWIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-9(16)5-12-11-7-15(6-10(11)8-19-12)13(17)18-14(2,3)4/h8-9,16H,5-7H2,1-4H3.
What are the key properties of tert-butyl 3-(2-hydroxypropyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate?
tert-butyl 3-(2-hydroxypropyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate has a molecular weight of 283.39 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-hydroxypropyl)-4,6-dihydrothieno[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 67844064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).