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

C15H21NO3S2 — CID 97227500

IUPAC[(2S,5R)-2,5-dimethylpiperidin-1-yl]-(5,5-dioxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
SMILESC[C@@H]1CC[C@H](C)N(C(=O)c2cc3c(s2)CCS(=O)(=O)C3)C1
InChIInChI=1S/C15H21NO3S2/c1-10-3-4-11(2)16(8-10)15(17)14-7-12-9-21(18,19)6-5-13(12)20-14/h7,10-11H,3-6,8-9H2,1-2H3/t10-,11+/m1/s1
InChIKeyPRPBYDSCEYMSFT-MNOVXSKESA-N
MW327.47 g/mol
LogP2.48
Rot. Bonds1

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

[(2S,5R)-2,5-dimethylpiperidin-1-yl]-(5,5-dioxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone (PubChem CID 97227500) has the molecular formula C15H21NO3S2 and a molecular weight of 327.47 g/mol. Its IUPAC name is [(2S,5R)-2,5-dimethylpiperidin-1-yl]-(5,5-dioxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone.

Molecular Properties

Compound Name[(2S,5R)-2,5-dimethylpiperidin-1-yl]-(5,5-dioxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
PubChem CID97227500
Molecular FormulaC15H21NO3S2
Molecular Weight327.47 g/mol
Exact Mass327.10
IUPAC Name[(2S,5R)-2,5-dimethylpiperidin-1-yl]-(5,5-dioxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
SMILESC[C@@H]1CC[C@H](C)N(C(=O)c2cc3c(s2)CCS(=O)(=O)C3)C1
InChIInChI=1S/C15H21NO3S2/c1-10-3-4-11(2)16(8-10)15(17)14-7-12-9-21(18,19)6-5-13(12)20-14/h7,10-11H,3-6,8-9H2,1-2H3/t10-,11+/m1/s1
InChIKeyPRPBYDSCEYMSFT-MNOVXSKESA-N
XLogP2.48
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-(5,5-dioxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
CID 97227528
(3R,6S)-6-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-3-carboxamide
CID 95138846
(3R,6R)-6-methyl-1-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperidine-3-carboxamide
CID 124827656
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[(2R,5S)-2,5-dimethylmorpholin-4-yl]methanone
CID 94053943
4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(3-methylpyrrolidin-1-yl)methanone
CID 86877317
2-amino-1-(5,5-dioxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanone
CID 84802884
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 81211324
[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone
CID 115491706
(2R,3R)-1-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 122114768
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 2315040
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82705631
(4-methylpiperazin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 17250068

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2,5-dimethylpiperidin-1-yl]-(5,5-dioxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone?
The IUPAC name of [(2S,5R)-2,5-dimethylpiperidin-1-yl]-(5,5-dioxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone (CID 97227500) is [(2S,5R)-2,5-dimethylpiperidin-1-yl]-(5,5-dioxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone.
What is the SMILES notation for [(2S,5R)-2,5-dimethylpiperidin-1-yl]-(5,5-dioxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone?
The canonical SMILES for [(2S,5R)-2,5-dimethylpiperidin-1-yl]-(5,5-dioxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone is C[C@@H]1CC[C@H](C)N(C(=O)c2cc3c(s2)CCS(=O)(=O)C3)C1.
What is the InChIKey of [(2S,5R)-2,5-dimethylpiperidin-1-yl]-(5,5-dioxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone?
The InChIKey is PRPBYDSCEYMSFT-MNOVXSKESA-N. The full InChI is InChI=1S/C15H21NO3S2/c1-10-3-4-11(2)16(8-10)15(17)14-7-12-9-21(18,19)6-5-13(12)20-14/h7,10-11H,3-6,8-9H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of [(2S,5R)-2,5-dimethylpiperidin-1-yl]-(5,5-dioxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone?
[(2S,5R)-2,5-dimethylpiperidin-1-yl]-(5,5-dioxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone has a molecular weight of 327.47 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2,5-dimethylpiperidin-1-yl]-(5,5-dioxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone is sourced from PubChem (CID 97227500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).