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

C13H17NO2S2 — CID 81262008

IUPAC6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc2c(s1)CCSC2)N1CCC[C@H]1CO
InChIInChI=1S/C13H17NO2S2/c15-7-10-2-1-4-14(10)13(16)12-6-9-8-17-5-3-11(9)18-12/h6,10,15H,1-5,7-8H2/t10-/m0/s1
InChIKeyZSDSMBWMOJLWCE-JTQLQIEISA-N
MW283.42 g/mol
LogP2.13
Rot. Bonds2

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

6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 81262008) has the molecular formula C13H17NO2S2 and a molecular weight of 283.42 g/mol. Its IUPAC name is 6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID81262008
Molecular FormulaC13H17NO2S2
Molecular Weight283.42 g/mol
Exact Mass283.07
IUPAC Name6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc2c(s1)CCSC2)N1CCC[C@H]1CO
InChIInChI=1S/C13H17NO2S2/c15-7-10-2-1-4-14(10)13(16)12-6-9-8-17-5-3-11(9)18-12/h6,10,15H,1-5,7-8H2/t10-/m0/s1
InChIKeyZSDSMBWMOJLWCE-JTQLQIEISA-N
XLogP2.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 81261126
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 66260510
(3-bromopiperidin-1-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
CID 81261701
[(3R)-3-aminopyrrolidin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
CID 113282290
(3-cyclopropyl-3-hydroxyazetidin-1-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
CID 81261401
(4,5-dibromothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61409173
1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl)piperidine-4-carbonitrile
CID 80709755
2-[1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl)pyrrolidin-3-yl]acetic acid
CID 81269373
[2-(3-bromopropyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 80677081
N-methyl-1-[(2R)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]methanesulfonamide
CID 96529077
(6-fluoro-1-benzothiophen-2-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 81104737
2-[1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid
CID 61372450

Frequently Asked Questions

What is the IUPAC name of 6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of 6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 81262008) is 6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for 6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is O=C(c1cc2c(s1)CCSC2)N1CCC[C@H]1CO.
What is the InChIKey of 6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is ZSDSMBWMOJLWCE-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17NO2S2/c15-7-10-2-1-4-14(10)13(16)12-6-9-8-17-5-3-11(9)18-12/h6,10,15H,1-5,7-8H2/t10-/m0/s1.
What are the key properties of 6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 283.42 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 81262008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).