(5,5-dioxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-[(2S)-2-ethylpiperidin-1-yl]methanone

C15H21NO3S2 — CID 97601122

IUPAC(5,5-dioxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-[(2S)-2-ethylpiperidin-1-yl]methanone
SMILESCC[C@H]1CCCCN1C(=O)C2=CC3=C(S2)CCS(=O)(=O)C3
InChIInChI=1S/C15H21NO3S2/c1-2-12-5-3-4-7-16(12)15(17)14-9-11-10-21(18,19)8-6-13(11)20-14/h9,12H,2-8,10H2,1H3/t12-/m0/s1
InChIKeyPYKLITOXYRTRPZ-LBPRGKRZSA-N
MW327.50 g/mol
LogP2.40
Rot. Bonds2

About (5,5-dioxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-[(2S)-2-ethylpiperidin-1-yl]methanone

(5,5-dioxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-[(2S)-2-ethylpiperidin-1-yl]methanone (PubChem CID 97601122) has the molecular formula C15H21NO3S2 and a molecular weight of 327.50 g/mol. Its IUPAC name is (5,5-dioxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-[(2S)-2-ethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(5,5-dioxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-[(2S)-2-ethylpiperidin-1-yl]methanone
PubChem CID97601122
Molecular FormulaC15H21NO3S2
Molecular Weight327.50 g/mol
Exact Mass327.10
IUPAC Name(5,5-dioxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-[(2S)-2-ethylpiperidin-1-yl]methanone
SMILESCC[C@H]1CCCCN1C(=O)C2=CC3=C(S2)CCS(=O)(=O)C3
InChIInChI=1S/C15H21NO3S2/c1-2-12-5-3-4-7-16(12)15(17)14-9-11-10-21(18,19)8-6-13(11)20-14/h9,12H,2-8,10H2,1H3/t12-/m0/s1
InChIKeyPYKLITOXYRTRPZ-LBPRGKRZSA-N
XLogP2.40
TPSA91.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity500

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.50
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5,5-dioxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-[(2S)-2-ethylpiperidin-1-yl]methanone?
The IUPAC name of (5,5-dioxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-[(2S)-2-ethylpiperidin-1-yl]methanone (CID 97601122) is (5,5-dioxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-[(2S)-2-ethylpiperidin-1-yl]methanone.
What is the SMILES notation for (5,5-dioxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-[(2S)-2-ethylpiperidin-1-yl]methanone?
The canonical SMILES for (5,5-dioxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-[(2S)-2-ethylpiperidin-1-yl]methanone is CC[C@H]1CCCCN1C(=O)C2=CC3=C(S2)CCS(=O)(=O)C3.
What is the InChIKey of (5,5-dioxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-[(2S)-2-ethylpiperidin-1-yl]methanone?
The InChIKey is PYKLITOXYRTRPZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21NO3S2/c1-2-12-5-3-4-7-16(12)15(17)14-9-11-10-21(18,19)8-6-13(11)20-14/h9,12H,2-8,10H2,1H3/t12-/m0/s1.
What are the key properties of (5,5-dioxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-[(2S)-2-ethylpiperidin-1-yl]methanone?
(5,5-dioxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-[(2S)-2-ethylpiperidin-1-yl]methanone has a molecular weight of 327.50 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dioxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-[(2S)-2-ethylpiperidin-1-yl]methanone is sourced from PubChem (CID 97601122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).