tert-butyl 3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate

C16H19NO2S — CID 18377293

IUPACtert-butyl 3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(sc3ccccc23)C1
InChIInChI=1S/C16H19NO2S/c1-16(2,3)19-15(18)17-9-8-12-11-6-4-5-7-13(11)20-14(12)10-17/h4-7H,8-10H2,1-3H3
InChIKeyXXMUVWBKJNJFOF-UHFFFAOYSA-N
MW289.40 g/mol
LogP4.19
Rot. Bonds

About tert-butyl 3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate

tert-butyl 3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate (PubChem CID 18377293) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is tert-butyl 3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate
PubChem CID18377293
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Nametert-butyl 3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(sc3ccccc23)C1
InChIInChI=1S/C16H19NO2S/c1-16(2,3)19-15(18)17-9-8-12-11-6-4-5-7-13(11)20-14(12)10-17/h4-7H,8-10H2,1-3H3
InChIKeyXXMUVWBKJNJFOF-UHFFFAOYSA-N
XLogP4.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate (CID 18377293) is tert-butyl 3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate is CC(C)(C)OC(=O)N1CCc2c(sc3ccccc23)C1.
What is the InChIKey of tert-butyl 3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate?
The InChIKey is XXMUVWBKJNJFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-16(2,3)19-15(18)17-9-8-12-11-6-4-5-7-13(11)20-14(12)10-17/h4-7H,8-10H2,1-3H3.
What are the key properties of tert-butyl 3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate?
tert-butyl 3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate has a molecular weight of 289.40 g/mol, XLogP of 4.19, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate is sourced from PubChem (CID 18377293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).