2-[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]ethanone

C17H26N2O3S — CID 95343555

IUPAC2-[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]ethanone
SMILESCC(C)(O)CN1CCN(C(=O)C[C@@H]2OCCc3sccc32)CC1
InChIInChI=1S/C17H26N2O3S/c1-17(2,21)12-18-5-7-19(8-6-18)16(20)11-14-13-4-10-23-15(13)3-9-22-14/h4,10,14,21H,3,5-9,11-12H2,1-2H3/t14-/m0/s1
InChIKeyXXUDCBDKWHHUCF-AWEZNQCLSA-N
MW338.47 g/mol
LogP1.67
Rot. Bonds4

About 2-[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]ethanone

2-[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]ethanone (PubChem CID 95343555) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is 2-[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]ethanone
PubChem CID95343555
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name2-[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]ethanone
SMILESCC(C)(O)CN1CCN(C(=O)C[C@@H]2OCCc3sccc32)CC1
InChIInChI=1S/C17H26N2O3S/c1-17(2,21)12-18-5-7-19(8-6-18)16(20)11-14-13-4-10-23-15(13)3-9-22-14/h4,10,14,21H,3,5-9,11-12H2,1-2H3/t14-/m0/s1
InChIKeyXXUDCBDKWHHUCF-AWEZNQCLSA-N
XLogP1.67
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]ethanone (CID 95343555) is 2-[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]ethanone is CC(C)(O)CN1CCN(C(=O)C[C@@H]2OCCc3sccc32)CC1.
What is the InChIKey of 2-[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]ethanone?
The InChIKey is XXUDCBDKWHHUCF-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-17(2,21)12-18-5-7-19(8-6-18)16(20)11-14-13-4-10-23-15(13)3-9-22-14/h4,10,14,21H,3,5-9,11-12H2,1-2H3/t14-/m0/s1.
What are the key properties of 2-[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]ethanone?
2-[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]ethanone has a molecular weight of 338.47 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 95343555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).