ethyl 4-hydroxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine-1-carboxylate

C14H15NO3S — CID 146313412

IUPACethyl 4-hydroxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine-1-carboxylate
SMILESCCOC(=O)C1NCC(O)c2sc3ccccc3c21
InChIInChI=1S/C14H15NO3S/c1-2-18-14(17)12-11-8-5-3-4-6-10(8)19-13(11)9(16)7-15-12/h3-6,9,12,15-16H,2,7H2,1H3
InChIKeyKJCKURMXUJENKA-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.14
Rot. Bonds2

About ethyl 4-hydroxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine-1-carboxylate

ethyl 4-hydroxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine-1-carboxylate (PubChem CID 146313412) has the molecular formula C14H15NO3S and a molecular weight of 277.35 g/mol. Its IUPAC name is ethyl 4-hydroxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine-1-carboxylate
PubChem CID146313412
Molecular FormulaC14H15NO3S
Molecular Weight277.35 g/mol
Exact Mass277.08
IUPAC Nameethyl 4-hydroxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine-1-carboxylate
SMILESCCOC(=O)C1NCC(O)c2sc3ccccc3c21
InChIInChI=1S/C14H15NO3S/c1-2-18-14(17)12-11-8-5-3-4-6-10(8)19-13(11)9(16)7-15-12/h3-6,9,12,15-16H,2,7H2,1H3
InChIKeyKJCKURMXUJENKA-UHFFFAOYSA-N
XLogP2.14
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine-1-carboxylate?
The IUPAC name of ethyl 4-hydroxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine-1-carboxylate (CID 146313412) is ethyl 4-hydroxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine-1-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine-1-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine-1-carboxylate is CCOC(=O)C1NCC(O)c2sc3ccccc3c21.
What is the InChIKey of ethyl 4-hydroxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine-1-carboxylate?
The InChIKey is KJCKURMXUJENKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-2-18-14(17)12-11-8-5-3-4-6-10(8)19-13(11)9(16)7-15-12/h3-6,9,12,15-16H,2,7H2,1H3.
What are the key properties of ethyl 4-hydroxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine-1-carboxylate?
ethyl 4-hydroxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine-1-carboxylate has a molecular weight of 277.35 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine-1-carboxylate is sourced from PubChem (CID 146313412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).