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

C14H19NO3S2 — CID 97227528

IUPAC[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-(5,5-dioxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
SMILESC[C@@H]1CC[C@H](C)N1C(=O)c1cc2c(s1)CCS(=O)(=O)C2
InChIInChI=1S/C14H19NO3S2/c1-9-3-4-10(2)15(9)14(16)13-7-11-8-20(17,18)6-5-12(11)19-13/h7,9-10H,3-6,8H2,1-2H3/t9-,10+
InChIKeyYDSDNABCZNOWJF-AOOOYVTPSA-N
MW313.44 g/mol
LogP2.23
Rot. Bonds1

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

[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-(5,5-dioxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone (PubChem CID 97227528) has the molecular formula C14H19NO3S2 and a molecular weight of 313.44 g/mol. Its IUPAC name is [(2S,5R)-2,5-dimethylpyrrolidin-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-dimethylpyrrolidin-1-yl]-(5,5-dioxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
PubChem CID97227528
Molecular FormulaC14H19NO3S2
Molecular Weight313.44 g/mol
Exact Mass313.08
IUPAC Name[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-(5,5-dioxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
SMILESC[C@@H]1CC[C@H](C)N1C(=O)c1cc2c(s1)CCS(=O)(=O)C2
InChIInChI=1S/C14H19NO3S2/c1-9-3-4-10(2)15(9)14(16)13-7-11-8-20(17,18)6-5-12(11)19-13/h7,9-10H,3-6,8H2,1-2H3/t9-,10+
InChIKeyYDSDNABCZNOWJF-AOOOYVTPSA-N
XLogP2.23
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(2S,5R)-2,5-dimethylpiperidin-1-yl]-(5,5-dioxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
CID 97227500
2-amino-1-(5,5-dioxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanone
CID 84802884
(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 63764131
(2R,3R)-1-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 122114768
(4-methylpiperazin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 17250068
4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(3-methylpyrrolidin-1-yl)methanone
CID 86877317
(3R,6S)-6-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-3-carboxamide
CID 95138846
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,5S)-2,5-dimethylmorpholin-4-yl]methanone
CID 94053943
(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-(7-methyl-1,4-thiazepan-4-yl)methanone
CID 138013994
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82705631
(2,6-dimethylmorpholin-4-yl)-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone
CID 25236977

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2,5-dimethylpyrrolidin-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-dimethylpyrrolidin-1-yl]-(5,5-dioxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone (CID 97227528) is [(2S,5R)-2,5-dimethylpyrrolidin-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-dimethylpyrrolidin-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-dimethylpyrrolidin-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)N1C(=O)c1cc2c(s1)CCS(=O)(=O)C2.
What is the InChIKey of [(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-(5,5-dioxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone?
The InChIKey is YDSDNABCZNOWJF-AOOOYVTPSA-N. The full InChI is InChI=1S/C14H19NO3S2/c1-9-3-4-10(2)15(9)14(16)13-7-11-8-20(17,18)6-5-12(11)19-13/h7,9-10H,3-6,8H2,1-2H3/t9-,10+.
What are the key properties of [(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-(5,5-dioxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone?
[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-(5,5-dioxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone has a molecular weight of 313.44 g/mol, XLogP of 2.23, 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-dimethylpyrrolidin-1-yl]-(5,5-dioxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone is sourced from PubChem (CID 97227528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).