N-[1-benzothiophen-3-yl-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine

C16H15Br2NS2 — CID 80533744

IUPACN-[1-benzothiophen-3-yl-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)c(Br)s1)c1csc2ccccc12
InChIInChI=1S/C16H15Br2NS2/c1-2-7-19-15(14-8-12(17)16(18)21-14)11-9-20-13-6-4-3-5-10(11)13/h3-6,8-9,15,19H,2,7H2,1H3
InChIKeyOUZDKKFHQVHOIK-UHFFFAOYSA-N
MW445.25 g/mol
LogP6.58
Rot. Bonds5

About N-[1-benzothiophen-3-yl-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine

N-[1-benzothiophen-3-yl-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine (PubChem CID 80533744) has the molecular formula C16H15Br2NS2 and a molecular weight of 445.25 g/mol. Its IUPAC name is N-[1-benzothiophen-3-yl-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-benzothiophen-3-yl-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine
PubChem CID80533744
Molecular FormulaC16H15Br2NS2
Molecular Weight445.25 g/mol
Exact Mass442.90
IUPAC NameN-[1-benzothiophen-3-yl-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)c(Br)s1)c1csc2ccccc12
InChIInChI=1S/C16H15Br2NS2/c1-2-7-19-15(14-8-12(17)16(18)21-14)11-9-20-13-6-4-3-5-10(11)13/h3-6,8-9,15,19H,2,7H2,1H3
InChIKeyOUZDKKFHQVHOIK-UHFFFAOYSA-N
XLogP6.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.25
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4,5-dibromothiophen-2-yl)-(2-fluorophenyl)methyl]propan-1-amine
CID 80535409
N-[1-benzothiophen-3-yl-(3-bromofuran-2-yl)methyl]propan-1-amine
CID 115861242
N-[(4,5-dibromothiophen-2-yl)-(2-ethoxyphenyl)methyl]propan-1-amine
CID 80532533
N-[(4,5-dibromothiophen-2-yl)-(2,6-difluorophenyl)methyl]propan-1-amine
CID 80534014
N-[1-benzothiophen-3-yl-(4-fluorophenyl)methyl]propan-1-amine
CID 43497207
N-[(3-chloro-2-methylphenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine
CID 107096598
N-[(5-bromo-4-methylthiophen-2-yl)-(2-bromophenyl)methyl]propan-1-amine
CID 79992525
N-[1-benzofuran-2-yl-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine
CID 105043923
N-[1-benzothiophen-3-yl-(5-chlorofuran-2-yl)methyl]propan-1-amine
CID 106684309
N-[1-benzothiophen-3-yl-(3-ethylthiophen-2-yl)methyl]propan-1-amine
CID 79973512
N-[(4,5-dibromothiophen-2-yl)-(4-iodophenyl)methyl]propan-1-amine
CID 80535599
N-[1-benzothiophen-3-yl-(2,4-dibromophenyl)methyl]ethanamine
CID 107950423

Frequently Asked Questions

What is the IUPAC name of N-[1-benzothiophen-3-yl-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[1-benzothiophen-3-yl-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine (CID 80533744) is N-[1-benzothiophen-3-yl-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[1-benzothiophen-3-yl-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[1-benzothiophen-3-yl-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine is CCCNC(c1cc(Br)c(Br)s1)c1csc2ccccc12.
What is the InChIKey of N-[1-benzothiophen-3-yl-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine?
The InChIKey is OUZDKKFHQVHOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2NS2/c1-2-7-19-15(14-8-12(17)16(18)21-14)11-9-20-13-6-4-3-5-10(11)13/h3-6,8-9,15,19H,2,7H2,1H3.
What are the key properties of N-[1-benzothiophen-3-yl-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine?
N-[1-benzothiophen-3-yl-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine has a molecular weight of 445.25 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-benzothiophen-3-yl-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 80533744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).