1-benzothiophen-2-yl-(3-bromo-5-chloro-2-methoxyphenyl)methanamine

C16H13BrClNOS — CID 61407060

IUPAC1-benzothiophen-2-yl-(3-bromo-5-chloro-2-methoxyphenyl)methanamine
SMILESCOc1c(Br)cc(Cl)cc1C(N)c1cc2ccccc2s1
InChIInChI=1S/C16H13BrClNOS/c1-20-16-11(7-10(18)8-12(16)17)15(19)14-6-9-4-2-3-5-13(9)21-14/h2-8,15H,19H2,1H3
InChIKeyCVIIFMWKXISXAG-UHFFFAOYSA-N
MW382.71 g/mol
LogP5.37
Rot. Bonds3

About 1-benzothiophen-2-yl-(3-bromo-5-chloro-2-methoxyphenyl)methanamine

1-benzothiophen-2-yl-(3-bromo-5-chloro-2-methoxyphenyl)methanamine (PubChem CID 61407060) has the molecular formula C16H13BrClNOS and a molecular weight of 382.71 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-(3-bromo-5-chloro-2-methoxyphenyl)methanamine.

Molecular Properties

Compound Name1-benzothiophen-2-yl-(3-bromo-5-chloro-2-methoxyphenyl)methanamine
PubChem CID61407060
Molecular FormulaC16H13BrClNOS
Molecular Weight382.71 g/mol
Exact Mass380.96
IUPAC Name1-benzothiophen-2-yl-(3-bromo-5-chloro-2-methoxyphenyl)methanamine
SMILESCOc1c(Br)cc(Cl)cc1C(N)c1cc2ccccc2s1
InChIInChI=1S/C16H13BrClNOS/c1-20-16-11(7-10(18)8-12(16)17)15(19)14-6-9-4-2-3-5-13(9)21-14/h2-8,15H,19H2,1H3
InChIKeyCVIIFMWKXISXAG-UHFFFAOYSA-N
XLogP5.37
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.71
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-1-benzothiophene
CID 63436168
(3-bromo-5-chloro-2-methoxyphenyl)-(2-chlorophenyl)methanamine
CID 43106958
1-benzothiophen-2-yl-(2,5-dichlorophenyl)methanamine
CID 61406696
(3-bromo-5-chloro-2-methoxyphenyl)-(4-chlorophenyl)methanamine
CID 43110728
1-benzothiophen-2-yl-(2-chlorophenyl)methanamine
CID 70818866
1-benzothiophen-2-yl-(2,5-dichlorothiophen-3-yl)methanamine
CID 61406697
(3-bromo-5-chloro-2-methoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methanamine
CID 103400588
1-benzothiophen-2-yl-(4,5-dibromothiophen-2-yl)methanamine
CID 80532944
(3-bromo-5-chloro-2-methoxyphenyl)-(3-bromo-4-methylphenyl)methanamine
CID 81471992
1-(3-bromo-5-chloro-2-methoxyphenyl)-2-phenylethanamine
CID 43197324
2,3-dibromo-5-[(3-bromo-5-chloro-2-methoxyphenyl)-chloromethyl]thiophene
CID 80538927
(3-bromo-5-chloro-2-methoxyphenyl)-(4-fluoro-3-methoxyphenyl)methanamine
CID 81288247

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-(3-bromo-5-chloro-2-methoxyphenyl)methanamine?
The IUPAC name of 1-benzothiophen-2-yl-(3-bromo-5-chloro-2-methoxyphenyl)methanamine (CID 61407060) is 1-benzothiophen-2-yl-(3-bromo-5-chloro-2-methoxyphenyl)methanamine.
What is the SMILES notation for 1-benzothiophen-2-yl-(3-bromo-5-chloro-2-methoxyphenyl)methanamine?
The canonical SMILES for 1-benzothiophen-2-yl-(3-bromo-5-chloro-2-methoxyphenyl)methanamine is COc1c(Br)cc(Cl)cc1C(N)c1cc2ccccc2s1.
What is the InChIKey of 1-benzothiophen-2-yl-(3-bromo-5-chloro-2-methoxyphenyl)methanamine?
The InChIKey is CVIIFMWKXISXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNOS/c1-20-16-11(7-10(18)8-12(16)17)15(19)14-6-9-4-2-3-5-13(9)21-14/h2-8,15H,19H2,1H3.
What are the key properties of 1-benzothiophen-2-yl-(3-bromo-5-chloro-2-methoxyphenyl)methanamine?
1-benzothiophen-2-yl-(3-bromo-5-chloro-2-methoxyphenyl)methanamine has a molecular weight of 382.71 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-(3-bromo-5-chloro-2-methoxyphenyl)methanamine is sourced from PubChem (CID 61407060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).