N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C16H17Br2NOS — CID 62841129

IUPACN-[(3,5-dibromo-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCOc1c(Br)cc(CNC2CCCc3sccc32)cc1Br
InChIInChI=1S/C16H17Br2NOS/c1-20-16-12(17)7-10(8-13(16)18)9-19-14-3-2-4-15-11(14)5-6-21-15/h5-8,14,19H,2-4,9H2,1H3
InChIKeyLOJDURATDKJOMV-UHFFFAOYSA-N
MW431.19 g/mol
LogP5.45
Rot. Bonds4

About N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 62841129) has the molecular formula C16H17Br2NOS and a molecular weight of 431.19 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID62841129
Molecular FormulaC16H17Br2NOS
Molecular Weight431.19 g/mol
Exact Mass428.94
IUPAC NameN-[(3,5-dibromo-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCOc1c(Br)cc(CNC2CCCc3sccc32)cc1Br
InChIInChI=1S/C16H17Br2NOS/c1-20-16-12(17)7-10(8-13(16)18)9-19-14-3-2-4-15-11(14)5-6-21-15/h5-8,14,19H,2-4,9H2,1H3
InChIKeyLOJDURATDKJOMV-UHFFFAOYSA-N
XLogP5.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.19
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 62841129) is N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is COc1c(Br)cc(CNC2CCCc3sccc32)cc1Br.
What is the InChIKey of N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is LOJDURATDKJOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br2NOS/c1-20-16-12(17)7-10(8-13(16)18)9-19-14-3-2-4-15-11(14)5-6-21-15/h5-8,14,19H,2-4,9H2,1H3.
What are the key properties of N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 431.19 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 62841129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).