6-[[(4R)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-benzodioxol-5-ol

C17H20NO3S+ — CID 9320418

IUPAC6-[[(4R)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-benzodioxol-5-ol
SMILESCC[C@@H]1c2ccsc2CC[NH+]1Cc1cc2c(cc1O)OCO2
InChIInChI=1S/C17H19NO3S/c1-2-13-12-4-6-22-17(12)3-5-18(13)9-11-7-15-16(8-14(11)19)21-10-20-15/h4,6-8,13,19H,2-3,5,9-10H2,1H3/p+1/t13-/m1/s1
InChIKeyMDVFXMFDOASGIT-CYBMUJFWSA-O
MW318.42 g/mol
LogP2.27
Rot. Bonds3

About 6-[[(4R)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-benzodioxol-5-ol

6-[[(4R)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-benzodioxol-5-ol (PubChem CID 9320418) has the molecular formula C17H20NO3S+ and a molecular weight of 318.42 g/mol. Its IUPAC name is 6-[[(4R)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[[(4R)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-benzodioxol-5-ol
PubChem CID9320418
Molecular FormulaC17H20NO3S+
Molecular Weight318.42 g/mol
Exact Mass318.12
IUPAC Name6-[[(4R)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-benzodioxol-5-ol
SMILESCC[C@@H]1c2ccsc2CC[NH+]1Cc1cc2c(cc1O)OCO2
InChIInChI=1S/C17H19NO3S/c1-2-13-12-4-6-22-17(12)3-5-18(13)9-11-7-15-16(8-14(11)19)21-10-20-15/h4,6-8,13,19H,2-3,5,9-10H2,1H3/p+1/t13-/m1/s1
InChIKeyMDVFXMFDOASGIT-CYBMUJFWSA-O
XLogP2.27
TPSA43.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[(4R)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[[(4R)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-benzodioxol-5-ol (CID 9320418) is 6-[[(4R)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[[(4R)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[[(4R)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-benzodioxol-5-ol is CC[C@@H]1c2ccsc2CC[NH+]1Cc1cc2c(cc1O)OCO2.
What is the InChIKey of 6-[[(4R)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-benzodioxol-5-ol?
The InChIKey is MDVFXMFDOASGIT-CYBMUJFWSA-O. The full InChI is InChI=1S/C17H19NO3S/c1-2-13-12-4-6-22-17(12)3-5-18(13)9-11-7-15-16(8-14(11)19)21-10-20-15/h4,6-8,13,19H,2-3,5,9-10H2,1H3/p+1/t13-/m1/s1.
What are the key properties of 6-[[(4R)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-benzodioxol-5-ol?
6-[[(4R)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-benzodioxol-5-ol has a molecular weight of 318.42 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(4R)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 9320418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).