N-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-(5-fluoro-2-methylphenyl)methyl]ethanamine

C17H20FNS2 — CID 115852042

IUPACN-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-(5-fluoro-2-methylphenyl)methyl]ethanamine
SMILESCCNC(c1cc2c(s1)CCSC2)c1cc(F)ccc1C
InChIInChI=1S/C17H20FNS2/c1-3-19-17(14-9-13(18)5-4-11(14)2)16-8-12-10-20-7-6-15(12)21-16/h4-5,8-9,17,19H,3,6-7,10H2,1-2H3
InChIKeyLXGFLFIPBYBQOO-UHFFFAOYSA-N
MW321.49 g/mol
LogP4.68
Rot. Bonds4

About N-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-(5-fluoro-2-methylphenyl)methyl]ethanamine

N-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-(5-fluoro-2-methylphenyl)methyl]ethanamine (PubChem CID 115852042) has the molecular formula C17H20FNS2 and a molecular weight of 321.49 g/mol. Its IUPAC name is N-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-(5-fluoro-2-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-(5-fluoro-2-methylphenyl)methyl]ethanamine
PubChem CID115852042
Molecular FormulaC17H20FNS2
Molecular Weight321.49 g/mol
Exact Mass321.10
IUPAC NameN-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-(5-fluoro-2-methylphenyl)methyl]ethanamine
SMILESCCNC(c1cc2c(s1)CCSC2)c1cc(F)ccc1C
InChIInChI=1S/C17H20FNS2/c1-3-19-17(14-9-13(18)5-4-11(14)2)16-8-12-10-20-7-6-15(12)21-16/h4-5,8-9,17,19H,3,6-7,10H2,1-2H3
InChIKeyLXGFLFIPBYBQOO-UHFFFAOYSA-N
XLogP4.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-(5-fluoro-2-methylphenyl)methyl]ethanamine with MolForge

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Related Compounds

N-[(2,5-dibromothiophen-3-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methyl]ethanamine
CID 81260634
N-[5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(4-fluoro-2-methylphenyl)methyl]ethanamine
CID 115852558
N-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-(5-methyl-3-pyridinyl)methyl]ethanamine
CID 105023233
N-[cyclohexen-1-yl(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methyl]ethanamine
CID 81261896
N-[1-benzothiophen-2-yl-(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 115851962
N-[(5-bromo-4-chlorothiophen-2-yl)-(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 80531167
1-(5-fluoro-2-methylphenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
CID 115851983
N-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-(3,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 81266374
[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-(2,4,5-trimethylphenyl)methyl]hydrazine
CID 105312835
1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1-(3-fluorophenyl)-N-methylmethanamine
CID 115791833
N-[5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(2-methylphenyl)methyl]ethanamine
CID 115795104
1-(3,5-difluorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine
CID 115851550

Frequently Asked Questions

What is the IUPAC name of N-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-(5-fluoro-2-methylphenyl)methyl]ethanamine?
The IUPAC name of N-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-(5-fluoro-2-methylphenyl)methyl]ethanamine (CID 115852042) is N-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-(5-fluoro-2-methylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-(5-fluoro-2-methylphenyl)methyl]ethanamine?
The canonical SMILES for N-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-(5-fluoro-2-methylphenyl)methyl]ethanamine is CCNC(c1cc2c(s1)CCSC2)c1cc(F)ccc1C.
What is the InChIKey of N-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-(5-fluoro-2-methylphenyl)methyl]ethanamine?
The InChIKey is LXGFLFIPBYBQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNS2/c1-3-19-17(14-9-13(18)5-4-11(14)2)16-8-12-10-20-7-6-15(12)21-16/h4-5,8-9,17,19H,3,6-7,10H2,1-2H3.
What are the key properties of N-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-(5-fluoro-2-methylphenyl)methyl]ethanamine?
N-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-(5-fluoro-2-methylphenyl)methyl]ethanamine has a molecular weight of 321.49 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-(5-fluoro-2-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 115852042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).