N-[3-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]propyl]methanesulfonamide

C12H20N2O2S3 — CID 103776579

IUPACN-[3-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]propyl]methanesulfonamide
SMILESC[C@H]1CC(NCCCNS(C)(=O)=O)c2ccsc2S1
InChIInChI=1S/C12H20N2O2S3/c1-9-8-11(10-4-7-17-12(10)18-9)13-5-3-6-14-19(2,15)16/h4,7,9,11,13-14H,3,5-6,8H2,1-2H3/t9-,11?/m0/s1
InChIKeyOLKVFJXQUIEBJV-FTNKSUMCSA-N
MW320.51 g/mol
LogP2.20
Rot. Bonds6

About N-[3-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]propyl]methanesulfonamide

N-[3-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]propyl]methanesulfonamide (PubChem CID 103776579) has the molecular formula C12H20N2O2S3 and a molecular weight of 320.51 g/mol. Its IUPAC name is N-[3-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]propyl]methanesulfonamide
PubChem CID103776579
Molecular FormulaC12H20N2O2S3
Molecular Weight320.51 g/mol
Exact Mass320.07
IUPAC NameN-[3-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]propyl]methanesulfonamide
SMILESC[C@H]1CC(NCCCNS(C)(=O)=O)c2ccsc2S1
InChIInChI=1S/C12H20N2O2S3/c1-9-8-11(10-4-7-17-12(10)18-9)13-5-3-6-14-19(2,15)16/h4,7,9,11,13-14H,3,5-6,8H2,1-2H3/t9-,11?/m0/s1
InChIKeyOLKVFJXQUIEBJV-FTNKSUMCSA-N
XLogP2.20
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.51
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]propyl]methanesulfonamide?
The IUPAC name of N-[3-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]propyl]methanesulfonamide (CID 103776579) is N-[3-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]propyl]methanesulfonamide is C[C@H]1CC(NCCCNS(C)(=O)=O)c2ccsc2S1.
What is the InChIKey of N-[3-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]propyl]methanesulfonamide?
The InChIKey is OLKVFJXQUIEBJV-FTNKSUMCSA-N. The full InChI is InChI=1S/C12H20N2O2S3/c1-9-8-11(10-4-7-17-12(10)18-9)13-5-3-6-14-19(2,15)16/h4,7,9,11,13-14H,3,5-6,8H2,1-2H3/t9-,11?/m0/s1.
What are the key properties of N-[3-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]propyl]methanesulfonamide?
N-[3-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]propyl]methanesulfonamide has a molecular weight of 320.51 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]propyl]methanesulfonamide is sourced from PubChem (CID 103776579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).