3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)oxane-3-carboxylic acid

C14H19NO3S — CID 55241474

IUPAC3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)oxane-3-carboxylic acid
SMILESO=C(O)C1(CN2CCc3sccc3C2)CCCOC1
InChIInChI=1S/C14H19NO3S/c16-13(17)14(4-1-6-18-10-14)9-15-5-2-12-11(8-15)3-7-19-12/h3,7H,1-2,4-6,8-10H2,(H,16,17)
InChIKeyNBEPOLKZGQQFNI-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.99
Rot. Bonds3

About 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)oxane-3-carboxylic acid

3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)oxane-3-carboxylic acid (PubChem CID 55241474) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)oxane-3-carboxylic acid.

Molecular Properties

Compound Name3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)oxane-3-carboxylic acid
PubChem CID55241474
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)oxane-3-carboxylic acid
SMILESO=C(O)C1(CN2CCc3sccc3C2)CCCOC1
InChIInChI=1S/C14H19NO3S/c16-13(17)14(4-1-6-18-10-14)9-15-5-2-12-11(8-15)3-7-19-12/h3,7H,1-2,4-6,8-10H2,(H,16,17)
InChIKeyNBEPOLKZGQQFNI-UHFFFAOYSA-N
XLogP1.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)oxane-3-carboxylic acid?
The IUPAC name of 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)oxane-3-carboxylic acid (CID 55241474) is 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)oxane-3-carboxylic acid.
What is the SMILES notation for 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)oxane-3-carboxylic acid?
The canonical SMILES for 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)oxane-3-carboxylic acid is O=C(O)C1(CN2CCc3sccc3C2)CCCOC1.
What is the InChIKey of 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)oxane-3-carboxylic acid?
The InChIKey is NBEPOLKZGQQFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c16-13(17)14(4-1-6-18-10-14)9-15-5-2-12-11(8-15)3-7-19-12/h3,7H,1-2,4-6,8-10H2,(H,16,17).
What are the key properties of 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)oxane-3-carboxylic acid?
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)oxane-3-carboxylic acid has a molecular weight of 281.38 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)oxane-3-carboxylic acid is sourced from PubChem (CID 55241474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).