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

C14H13Br2NS — CID 82687029

IUPAC2-bromo-N-(3-bromophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESBrc1cccc(NC2CCCc3sc(Br)cc32)c1
InChIInChI=1S/C14H13Br2NS/c15-9-3-1-4-10(7-9)17-12-5-2-6-13-11(12)8-14(16)18-13/h1,3-4,7-8,12,17H,2,5-6H2
InChIKeyFXJVQWRSNSMIQD-UHFFFAOYSA-N
MW387.14 g/mol
LogP5.76
Rot. Bonds2

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

2-bromo-N-(3-bromophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82687029) has the molecular formula C14H13Br2NS and a molecular weight of 387.14 g/mol. Its IUPAC name is 2-bromo-N-(3-bromophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-(3-bromophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82687029
Molecular FormulaC14H13Br2NS
Molecular Weight387.14 g/mol
Exact Mass384.91
IUPAC Name2-bromo-N-(3-bromophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESBrc1cccc(NC2CCCc3sc(Br)cc32)c1
InChIInChI=1S/C14H13Br2NS/c15-9-3-1-4-10(7-9)17-12-5-2-6-13-11(12)8-14(16)18-13/h1,3-4,7-8,12,17H,2,5-6H2
InChIKeyFXJVQWRSNSMIQD-UHFFFAOYSA-N
XLogP5.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.14
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]phenoxy]acetonitrile
CID 82010776
2-bromo-N-(4-bromo-3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687344
2-bromo-N-(3-bromo-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82858389
2-bromo-N-(4-bromo-3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 107571973
2-bromo-N-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686940
2-iodo-N-(3-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686752
4-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzenesulfonamide
CID 82686722
2-bromo-N-(3-fluoro-4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686874
5-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-chlorobenzamide
CID 82686883
N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrazol-4-amine
CID 82686391
2-bromo-N-(4-propoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82010961
2-bromo-N-(3-chloro-4-ethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82012021

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-bromophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-(3-bromophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82687029) is 2-bromo-N-(3-bromophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-(3-bromophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-(3-bromophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Brc1cccc(NC2CCCc3sc(Br)cc32)c1.
What is the InChIKey of 2-bromo-N-(3-bromophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is FXJVQWRSNSMIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2NS/c15-9-3-1-4-10(7-9)17-12-5-2-6-13-11(12)8-14(16)18-13/h1,3-4,7-8,12,17H,2,5-6H2.
What are the key properties of 2-bromo-N-(3-bromophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-(3-bromophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 387.14 g/mol, XLogP of 5.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-bromophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82687029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).