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

C13H18N2OS2 — CID 124620372

IUPAC[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl]-[(3R)-3-methylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)[C@H]2SCCc3sccc32)CCN1
InChIInChI=1S/C13H18N2OS2/c1-9-8-15(5-4-14-9)13(16)12-10-2-6-17-11(10)3-7-18-12/h2,6,9,12,14H,3-5,7-8H2,1H3/t9-,12+/m1/s1
InChIKeyCZVQNSCAZAMBRW-SKDRFNHKSA-N
MW282.43 g/mol
LogP1.90
Rot. Bonds1

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

[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl]-[(3R)-3-methylpiperazin-1-yl]methanone (PubChem CID 124620372) has the molecular formula C13H18N2OS2 and a molecular weight of 282.43 g/mol. Its IUPAC name is [(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl]-[(3R)-3-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl]-[(3R)-3-methylpiperazin-1-yl]methanone
PubChem CID124620372
Molecular FormulaC13H18N2OS2
Molecular Weight282.43 g/mol
Exact Mass282.09
IUPAC Name[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl]-[(3R)-3-methylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)[C@H]2SCCc3sccc32)CCN1
InChIInChI=1S/C13H18N2OS2/c1-9-8-15(5-4-14-9)13(16)12-10-2-6-17-11(10)3-7-18-12/h2,6,9,12,14H,3-5,7-8H2,1H3/t9-,12+/m1/s1
InChIKeyCZVQNSCAZAMBRW-SKDRFNHKSA-N
XLogP1.90
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl]-[(3R)-3-methylpiperazin-1-yl]methanone?
The IUPAC name of [(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl]-[(3R)-3-methylpiperazin-1-yl]methanone (CID 124620372) is [(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl]-[(3R)-3-methylpiperazin-1-yl]methanone.
What is the SMILES notation for [(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl]-[(3R)-3-methylpiperazin-1-yl]methanone?
The canonical SMILES for [(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl]-[(3R)-3-methylpiperazin-1-yl]methanone is C[C@@H]1CN(C(=O)[C@H]2SCCc3sccc32)CCN1.
What is the InChIKey of [(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl]-[(3R)-3-methylpiperazin-1-yl]methanone?
The InChIKey is CZVQNSCAZAMBRW-SKDRFNHKSA-N. The full InChI is InChI=1S/C13H18N2OS2/c1-9-8-15(5-4-14-9)13(16)12-10-2-6-17-11(10)3-7-18-12/h2,6,9,12,14H,3-5,7-8H2,1H3/t9-,12+/m1/s1.
What are the key properties of [(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl]-[(3R)-3-methylpiperazin-1-yl]methanone?
[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl]-[(3R)-3-methylpiperazin-1-yl]methanone has a molecular weight of 282.43 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl]-[(3R)-3-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 124620372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).