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

C12H16N2OS2 — CID 124574496

IUPAC[(3R)-3-aminopyrrolidin-1-yl]-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl]methanone
SMILESN[C@@H]1CCN(C(=O)[C@H]2SCCc3sccc32)C1
InChIInChI=1S/C12H16N2OS2/c13-8-1-4-14(7-8)12(15)11-9-2-5-16-10(9)3-6-17-11/h2,5,8,11H,1,3-4,6-7,13H2/t8-,11+/m1/s1
InChIKeyLFVXKWGHALFBBF-KCJUWKMLSA-N
MW268.41 g/mol
LogP1.64
Rot. Bonds1

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

[(3R)-3-aminopyrrolidin-1-yl]-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl]methanone (PubChem CID 124574496) has the molecular formula C12H16N2OS2 and a molecular weight of 268.41 g/mol. Its IUPAC name is [(3R)-3-aminopyrrolidin-1-yl]-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-aminopyrrolidin-1-yl]-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl]methanone
PubChem CID124574496
Molecular FormulaC12H16N2OS2
Molecular Weight268.41 g/mol
Exact Mass268.07
IUPAC Name[(3R)-3-aminopyrrolidin-1-yl]-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl]methanone
SMILESN[C@@H]1CCN(C(=O)[C@H]2SCCc3sccc32)C1
InChIInChI=1S/C12H16N2OS2/c13-8-1-4-14(7-8)12(15)11-9-2-5-16-10(9)3-6-17-11/h2,5,8,11H,1,3-4,6-7,13H2/t8-,11+/m1/s1
InChIKeyLFVXKWGHALFBBF-KCJUWKMLSA-N
XLogP1.64
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.41
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl)pyrrolidine-3-carboxamide
CID 71926335
3,9-diazabicyclo[4.2.1]nonan-3-yl(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl)methanone;hydrochloride
CID 119638907
[(3R)-3-aminopyrrolidin-1-yl]-[(1S)-3,4-dihydro-1H-isothiochromen-1-yl]methanone
CID 124574489
[4-(1-aminoethyl)piperidin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl)methanone
CID 119520461
[3-(1-aminoethyl)piperidin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl)methanone
CID 119596330
1-[4-[(4R)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 97093031
1-[4-[(4R)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]piperazin-1-yl]propan-1-one
CID 97095206
(3S)-1-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695421
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl)methanone;hydrochloride
CID 120743377
3,4-dihydro-1H-isothiochromen-1-yl-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111561335
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrrolidin-3-amine
CID 62840592
[(3S)-3-aminopyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone;hydrochloride
CID 119934524

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl]methanone?
The IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl]methanone (CID 124574496) is [(3R)-3-aminopyrrolidin-1-yl]-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl]methanone.
What is the SMILES notation for [(3R)-3-aminopyrrolidin-1-yl]-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl]methanone?
The canonical SMILES for [(3R)-3-aminopyrrolidin-1-yl]-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl]methanone is N[C@@H]1CCN(C(=O)[C@H]2SCCc3sccc32)C1.
What is the InChIKey of [(3R)-3-aminopyrrolidin-1-yl]-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl]methanone?
The InChIKey is LFVXKWGHALFBBF-KCJUWKMLSA-N. The full InChI is InChI=1S/C12H16N2OS2/c13-8-1-4-14(7-8)12(15)11-9-2-5-16-10(9)3-6-17-11/h2,5,8,11H,1,3-4,6-7,13H2/t8-,11+/m1/s1.
What are the key properties of [(3R)-3-aminopyrrolidin-1-yl]-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl]methanone?
[(3R)-3-aminopyrrolidin-1-yl]-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl]methanone has a molecular weight of 268.41 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopyrrolidin-1-yl]-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl]methanone is sourced from PubChem (CID 124574496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).