2-bromo-N-(4-bromo-3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C15H15Br2NS — CID 82687344

IUPAC2-bromo-N-(4-bromo-3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCc1cc(NC2CCCc3sc(Br)cc32)ccc1Br
InChIInChI=1S/C15H15Br2NS/c1-9-7-10(5-6-12(9)16)18-13-3-2-4-14-11(13)8-15(17)19-14/h5-8,13,18H,2-4H2,1H3
InChIKeyKEDSDSNZMUAODR-UHFFFAOYSA-N
MW401.17 g/mol
LogP6.07
Rot. Bonds2

About 2-bromo-N-(4-bromo-3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-bromo-N-(4-bromo-3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82687344) has the molecular formula C15H15Br2NS and a molecular weight of 401.17 g/mol. Its IUPAC name is 2-bromo-N-(4-bromo-3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-(4-bromo-3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82687344
Molecular FormulaC15H15Br2NS
Molecular Weight401.17 g/mol
Exact Mass398.93
IUPAC Name2-bromo-N-(4-bromo-3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCc1cc(NC2CCCc3sc(Br)cc32)ccc1Br
InChIInChI=1S/C15H15Br2NS/c1-9-7-10(5-6-12(9)16)18-13-3-2-4-14-11(13)8-15(17)19-14/h5-8,13,18H,2-4H2,1H3
InChIKeyKEDSDSNZMUAODR-UHFFFAOYSA-N
XLogP6.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.17
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-bromo-3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-(4-bromo-3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82687344) is 2-bromo-N-(4-bromo-3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-(4-bromo-3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-(4-bromo-3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Cc1cc(NC2CCCc3sc(Br)cc32)ccc1Br.
What is the InChIKey of 2-bromo-N-(4-bromo-3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is KEDSDSNZMUAODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Br2NS/c1-9-7-10(5-6-12(9)16)18-13-3-2-4-14-11(13)8-15(17)19-14/h5-8,13,18H,2-4H2,1H3.
What are the key properties of 2-bromo-N-(4-bromo-3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-(4-bromo-3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 401.17 g/mol, XLogP of 6.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-bromo-3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82687344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).