(5R)-6-bromo-9-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

C11H14BrNOS — CID 82889988

IUPAC(5R)-6-bromo-9-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCOc1ccc(Br)c2c1CSCC[C@H]2N
InChIInChI=1S/C11H14BrNOS/c1-14-10-3-2-8(12)11-7(10)6-15-5-4-9(11)13/h2-3,9H,4-6,13H2,1H3/t9-/m1/s1
InChIKeyVRBHJPMCOWQBPG-SECBINFHSA-N
MW288.21 g/mol
LogP3.09
Rot. Bonds1

About (5R)-6-bromo-9-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

(5R)-6-bromo-9-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (PubChem CID 82889988) has the molecular formula C11H14BrNOS and a molecular weight of 288.21 g/mol. Its IUPAC name is (5R)-6-bromo-9-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.

Molecular Properties

Compound Name(5R)-6-bromo-9-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
PubChem CID82889988
Molecular FormulaC11H14BrNOS
Molecular Weight288.21 g/mol
Exact Mass287.00
IUPAC Name(5R)-6-bromo-9-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCOc1ccc(Br)c2c1CSCC[C@H]2N
InChIInChI=1S/C11H14BrNOS/c1-14-10-3-2-8(12)11-7(10)6-15-5-4-9(11)13/h2-3,9H,4-6,13H2,1H3/t9-/m1/s1
InChIKeyVRBHJPMCOWQBPG-SECBINFHSA-N
XLogP3.09
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.21
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5R)-6-bromo-9-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine with MolForge

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Related Compounds

(4S)-5-bromo-8-methoxy-3,4-dihydro-1H-isothiochromen-4-amine
CID 82885959
9-methoxy-6-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82888183
4-bromo-1-methoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 62943132
(1S)-8-bromo-5-methoxy-4-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 115417509
(4S)-8-bromo-5-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 130615757
N-ethyl-6,9-dimethoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82886017
6-fluoro-9-methoxy-N-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82887565
(5R)-6-fluoro-9-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 105376442
(11S)-6-bromo-2,3,7,9,10,11-hexahydrothiepino[3,4-h][1,4]benzodioxin-11-amine
CID 82890067
4-bromo-1-ethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 62737842
(5R)-9-ethoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82889819
6-fluoro-9-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82888350

Frequently Asked Questions

What is the IUPAC name of (5R)-6-bromo-9-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The IUPAC name of (5R)-6-bromo-9-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (CID 82889988) is (5R)-6-bromo-9-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.
What is the SMILES notation for (5R)-6-bromo-9-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The canonical SMILES for (5R)-6-bromo-9-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is COc1ccc(Br)c2c1CSCC[C@H]2N.
What is the InChIKey of (5R)-6-bromo-9-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The InChIKey is VRBHJPMCOWQBPG-SECBINFHSA-N. The full InChI is InChI=1S/C11H14BrNOS/c1-14-10-3-2-8(12)11-7(10)6-15-5-4-9(11)13/h2-3,9H,4-6,13H2,1H3/t9-/m1/s1.
What are the key properties of (5R)-6-bromo-9-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
(5R)-6-bromo-9-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine has a molecular weight of 288.21 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6-bromo-9-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is sourced from PubChem (CID 82889988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).