2-(4-bromo-2-chlorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanamine

C15H15BrClNS2 — CID 105037851

IUPAC2-(4-bromo-2-chlorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanamine
SMILESNC(Cc1ccc(Br)cc1Cl)c1cc2c(s1)CCSC2
InChIInChI=1S/C15H15BrClNS2/c16-11-2-1-9(12(17)7-11)5-13(18)15-6-10-8-19-4-3-14(10)20-15/h1-2,6-7,13H,3-5,8,18H2
InChIKeyHOXFNBSBMOMIMF-UHFFFAOYSA-N
MW388.78 g/mol
LogP5.20
Rot. Bonds3

About 2-(4-bromo-2-chlorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanamine

2-(4-bromo-2-chlorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanamine (PubChem CID 105037851) has the molecular formula C15H15BrClNS2 and a molecular weight of 388.78 g/mol. Its IUPAC name is 2-(4-bromo-2-chlorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanamine.

Molecular Properties

Compound Name2-(4-bromo-2-chlorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanamine
PubChem CID105037851
Molecular FormulaC15H15BrClNS2
Molecular Weight388.78 g/mol
Exact Mass386.95
IUPAC Name2-(4-bromo-2-chlorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanamine
SMILESNC(Cc1ccc(Br)cc1Cl)c1cc2c(s1)CCSC2
InChIInChI=1S/C15H15BrClNS2/c16-11-2-1-9(12(17)7-11)5-13(18)15-6-10-8-19-4-3-14(10)20-15/h1-2,6-7,13H,3-5,8,18H2
InChIKeyHOXFNBSBMOMIMF-UHFFFAOYSA-N
XLogP5.20
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.78
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-bromo-2-fluorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanamine
CID 115839435
2-(5-bromo-3-pyridinyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanamine
CID 105036782
2-(3-chlorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanamine
CID 81261999
[2-(2,4-dichlorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethyl]hydrazine
CID 105295023
2-(2-chloro-4-fluorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanol
CID 115785402
2-(2-chloro-4-methylphenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanamine
CID 106866863
2-(2,4-dichlorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylethanamine
CID 115839950
2-[1-chloro-2-(2-chlorophenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 81261787
2-(4-bromo-2-chlorophenyl)-1-(5-methylthiophen-2-yl)ethanamine
CID 105038016
2-(2,6-dichlorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanol
CID 115782584
1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanamine
CID 105019776
3-cyclopropyl-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)propan-1-amine
CID 104994984

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-chlorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanamine?
The IUPAC name of 2-(4-bromo-2-chlorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanamine (CID 105037851) is 2-(4-bromo-2-chlorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanamine.
What is the SMILES notation for 2-(4-bromo-2-chlorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanamine?
The canonical SMILES for 2-(4-bromo-2-chlorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanamine is NC(Cc1ccc(Br)cc1Cl)c1cc2c(s1)CCSC2.
What is the InChIKey of 2-(4-bromo-2-chlorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanamine?
The InChIKey is HOXFNBSBMOMIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClNS2/c16-11-2-1-9(12(17)7-11)5-13(18)15-6-10-8-19-4-3-14(10)20-15/h1-2,6-7,13H,3-5,8,18H2.
What are the key properties of 2-(4-bromo-2-chlorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanamine?
2-(4-bromo-2-chlorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanamine has a molecular weight of 388.78 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-chlorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanamine is sourced from PubChem (CID 105037851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).