6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone

C17H17NO3S — CID 95133091

IUPAC6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
SMILESC[C@H]1Oc2ccccc2O[C@@H]1C(=O)N1CCc2sccc2C1
InChIInChI=1S/C17H17NO3S/c1-11-16(21-14-5-3-2-4-13(14)20-11)17(19)18-8-6-15-12(10-18)7-9-22-15/h2-5,7,9,11,16H,6,8,10H2,1H3/t11-,16+/m1/s1
InChIKeyBRKRFUHVTHJFEA-BZNIZROVSA-N
MW315.39 g/mol
LogP2.86
Rot. Bonds1

About 6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone

6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone (PubChem CID 95133091) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone.

Molecular Properties

Compound Name6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
PubChem CID95133091
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
SMILESC[C@H]1Oc2ccccc2O[C@@H]1C(=O)N1CCc2sccc2C1
InChIInChI=1S/C17H17NO3S/c1-11-16(21-14-5-3-2-4-13(14)20-11)17(19)18-8-6-15-12(10-18)7-9-22-15/h2-5,7,9,11,16H,6,8,10H2,1H3/t11-,16+/m1/s1
InChIKeyBRKRFUHVTHJFEA-BZNIZROVSA-N
XLogP2.86
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?
The IUPAC name of 6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone (CID 95133091) is 6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone.
What is the SMILES notation for 6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?
The canonical SMILES for 6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone is C[C@H]1Oc2ccccc2O[C@@H]1C(=O)N1CCc2sccc2C1.
What is the InChIKey of 6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?
The InChIKey is BRKRFUHVTHJFEA-BZNIZROVSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-11-16(21-14-5-3-2-4-13(14)20-11)17(19)18-8-6-15-12(10-18)7-9-22-15/h2-5,7,9,11,16H,6,8,10H2,1H3/t11-,16+/m1/s1.
What are the key properties of 6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone has a molecular weight of 315.39 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone is sourced from PubChem (CID 95133091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).