(5-bromo-4-fluoro-2-methoxyphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanamine

C15H15BrFNOS2 — CID 103394321

IUPAC(5-bromo-4-fluoro-2-methoxyphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanamine
SMILESCOc1cc(F)c(Br)cc1C(N)c1cc2c(s1)CCSC2
InChIInChI=1S/C15H15BrFNOS2/c1-19-12-6-11(17)10(16)5-9(12)15(18)14-4-8-7-20-3-2-13(8)21-14/h4-6,15H,2-3,7,18H2,1H3
InChIKeyPBEFHWWVMAGPNX-UHFFFAOYSA-N
MW388.33 g/mol
LogP4.50
Rot. Bonds3

About (5-bromo-4-fluoro-2-methoxyphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanamine

(5-bromo-4-fluoro-2-methoxyphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanamine (PubChem CID 103394321) has the molecular formula C15H15BrFNOS2 and a molecular weight of 388.33 g/mol. Its IUPAC name is (5-bromo-4-fluoro-2-methoxyphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanamine.

Molecular Properties

Compound Name(5-bromo-4-fluoro-2-methoxyphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanamine
PubChem CID103394321
Molecular FormulaC15H15BrFNOS2
Molecular Weight388.33 g/mol
Exact Mass386.98
IUPAC Name(5-bromo-4-fluoro-2-methoxyphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanamine
SMILESCOc1cc(F)c(Br)cc1C(N)c1cc2c(s1)CCSC2
InChIInChI=1S/C15H15BrFNOS2/c1-19-12-6-11(17)10(16)5-9(12)15(18)14-4-8-7-20-3-2-13(8)21-14/h4-6,15H,2-3,7,18H2,1H3
InChIKeyPBEFHWWVMAGPNX-UHFFFAOYSA-N
XLogP4.50
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-bromothiophen-3-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanamine
CID 105010695
(5-bromo-2-methylthiophen-3-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanamine
CID 81260640
(4-chloro-2-fluorophenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanamine
CID 105022597
2-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 81260964
(2-chloro-4,5-dimethylphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanamine
CID 115483657
(5-bromo-4-fluoro-2-methoxyphenyl)-(2,4,6-trifluorophenyl)methanamine
CID 103394465
(2-bromo-4-methoxyphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanol
CID 81260871
6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-(2,4-dimethylphenyl)methanamine
CID 81261720
1-(5-bromo-4-fluoro-2-methoxyphenyl)-2,2,2-trifluoroethanamine
CID 103394303
(5-bromo-4-fluoro-2-methoxyphenyl)-(4-fluorophenyl)methanamine
CID 103394484
6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-(4-methoxy-2,5-dimethylphenyl)methanol
CID 115831352
2-[bromo-(2,5-difluoro-4-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 81261332

Frequently Asked Questions

What is the IUPAC name of (5-bromo-4-fluoro-2-methoxyphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanamine?
The IUPAC name of (5-bromo-4-fluoro-2-methoxyphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanamine (CID 103394321) is (5-bromo-4-fluoro-2-methoxyphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanamine.
What is the SMILES notation for (5-bromo-4-fluoro-2-methoxyphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanamine?
The canonical SMILES for (5-bromo-4-fluoro-2-methoxyphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanamine is COc1cc(F)c(Br)cc1C(N)c1cc2c(s1)CCSC2.
What is the InChIKey of (5-bromo-4-fluoro-2-methoxyphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanamine?
The InChIKey is PBEFHWWVMAGPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFNOS2/c1-19-12-6-11(17)10(16)5-9(12)15(18)14-4-8-7-20-3-2-13(8)21-14/h4-6,15H,2-3,7,18H2,1H3.
What are the key properties of (5-bromo-4-fluoro-2-methoxyphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanamine?
(5-bromo-4-fluoro-2-methoxyphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanamine has a molecular weight of 388.33 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-4-fluoro-2-methoxyphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanamine is sourced from PubChem (CID 103394321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).