2-chloro-N-(2,4-dibromo-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C15H14Br2ClNOS — CID 103411369

IUPAC2-chloro-N-(2,4-dibromo-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCOc1cc(NC2CCCc3sc(Cl)cc32)c(Br)cc1Br
InChIInChI=1S/C15H14Br2ClNOS/c1-20-13-7-12(9(16)6-10(13)17)19-11-3-2-4-14-8(11)5-15(18)21-14/h5-7,11,19H,2-4H2,1H3
InChIKeyXHEKDOUYEJKVRY-UHFFFAOYSA-N
MW451.61 g/mol
LogP6.42
Rot. Bonds3

About 2-chloro-N-(2,4-dibromo-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-chloro-N-(2,4-dibromo-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 103411369) has the molecular formula C15H14Br2ClNOS and a molecular weight of 451.61 g/mol. Its IUPAC name is 2-chloro-N-(2,4-dibromo-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-chloro-N-(2,4-dibromo-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID103411369
Molecular FormulaC15H14Br2ClNOS
Molecular Weight451.61 g/mol
Exact Mass448.89
IUPAC Name2-chloro-N-(2,4-dibromo-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCOc1cc(NC2CCCc3sc(Cl)cc32)c(Br)cc1Br
InChIInChI=1S/C15H14Br2ClNOS/c1-20-13-7-12(9(16)6-10(13)17)19-11-3-2-4-14-8(11)5-15(18)21-14/h5-7,11,19H,2-4H2,1H3
InChIKeyXHEKDOUYEJKVRY-UHFFFAOYSA-N
XLogP6.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-chloro-N-(2,4-dibromo-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine with MolForge

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Related Compounds

2-chloro-N-(2,4-dibromo-5-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 103411527
2-chloro-N-(2-chloro-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689896
2-chloro-N-(2-fluoro-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690514
2-chloro-N-(2,4-dimethoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81252038
N-(4-bromo-2-ethylphenyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690368
2-chloro-N-(4-chloro-2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686147
2-chloro-N-(2,4-dibromophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81251839
5-bromo-N-(2,4-dibromo-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-amine
CID 103412097
N-(3-bromo-2-methylphenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 107629950
2-chloro-N-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686846
2-chloro-N-(3,5-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686841
2-chloro-N-[(1R)-1-(2-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82010979

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,4-dibromo-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-chloro-N-(2,4-dibromo-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 103411369) is 2-chloro-N-(2,4-dibromo-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-chloro-N-(2,4-dibromo-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-chloro-N-(2,4-dibromo-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is COc1cc(NC2CCCc3sc(Cl)cc32)c(Br)cc1Br.
What is the InChIKey of 2-chloro-N-(2,4-dibromo-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is XHEKDOUYEJKVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2ClNOS/c1-20-13-7-12(9(16)6-10(13)17)19-11-3-2-4-14-8(11)5-15(18)21-14/h5-7,11,19H,2-4H2,1H3.
What are the key properties of 2-chloro-N-(2,4-dibromo-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-chloro-N-(2,4-dibromo-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 451.61 g/mol, XLogP of 6.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,4-dibromo-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 103411369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).