N-[1-benzothiophen-3-yl-(3-bromofuran-2-yl)methyl]propan-1-amine

C16H16BrNOS — CID 115861242

IUPACN-[1-benzothiophen-3-yl-(3-bromofuran-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1occc1Br)c1csc2ccccc12
InChIInChI=1S/C16H16BrNOS/c1-2-8-18-15(16-13(17)7-9-19-16)12-10-20-14-6-4-3-5-11(12)14/h3-7,9-10,15,18H,2,8H2,1H3
InChIKeyGSHDUMNMAUBMLR-UHFFFAOYSA-N
MW350.28 g/mol
LogP5.35
Rot. Bonds5

About N-[1-benzothiophen-3-yl-(3-bromofuran-2-yl)methyl]propan-1-amine

N-[1-benzothiophen-3-yl-(3-bromofuran-2-yl)methyl]propan-1-amine (PubChem CID 115861242) has the molecular formula C16H16BrNOS and a molecular weight of 350.28 g/mol. Its IUPAC name is N-[1-benzothiophen-3-yl-(3-bromofuran-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-benzothiophen-3-yl-(3-bromofuran-2-yl)methyl]propan-1-amine
PubChem CID115861242
Molecular FormulaC16H16BrNOS
Molecular Weight350.28 g/mol
Exact Mass349.01
IUPAC NameN-[1-benzothiophen-3-yl-(3-bromofuran-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1occc1Br)c1csc2ccccc12
InChIInChI=1S/C16H16BrNOS/c1-2-8-18-15(16-13(17)7-9-19-16)12-10-20-14-6-4-3-5-11(12)14/h3-7,9-10,15,18H,2,8H2,1H3
InChIKeyGSHDUMNMAUBMLR-UHFFFAOYSA-N
XLogP5.35
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.28
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-benzothiophen-3-yl-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine
CID 80533744
N-[1-benzothiophen-3-yl-(2-bromofuran-3-yl)methyl]ethanamine
CID 106851643
N-[(3-bromofuran-2-yl)-(5-bromothiophen-3-yl)methyl]propan-1-amine
CID 105150670
N-[1-benzothiophen-3-yl-(4-fluorophenyl)methyl]propan-1-amine
CID 43497207
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-[(3-bromofuran-2-yl)-naphthalen-2-ylmethyl]propan-1-amine
CID 63942460
methyl 2-(1-benzothiophen-3-yl)-2-(propylamino)acetate
CID 62699634
ethyl 2-(1-benzothiophen-3-yl)-2-(propylamino)acetate
CID 62699635
N-[(4-bromo-2-chlorophenyl)-(3-bromofuran-2-yl)methyl]propan-1-amine
CID 115861234
N-[(3-bromofuran-2-yl)-quinoxalin-2-ylmethyl]propan-1-amine
CID 107357164
1-(1-benzothiophen-3-yl)-N-propylprop-2-yn-1-amine
CID 104995348

Frequently Asked Questions

What is the IUPAC name of N-[1-benzothiophen-3-yl-(3-bromofuran-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[1-benzothiophen-3-yl-(3-bromofuran-2-yl)methyl]propan-1-amine (CID 115861242) is N-[1-benzothiophen-3-yl-(3-bromofuran-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[1-benzothiophen-3-yl-(3-bromofuran-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[1-benzothiophen-3-yl-(3-bromofuran-2-yl)methyl]propan-1-amine is CCCNC(c1occc1Br)c1csc2ccccc12.
What is the InChIKey of N-[1-benzothiophen-3-yl-(3-bromofuran-2-yl)methyl]propan-1-amine?
The InChIKey is GSHDUMNMAUBMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNOS/c1-2-8-18-15(16-13(17)7-9-19-16)12-10-20-14-6-4-3-5-11(12)14/h3-7,9-10,15,18H,2,8H2,1H3.
What are the key properties of N-[1-benzothiophen-3-yl-(3-bromofuran-2-yl)methyl]propan-1-amine?
N-[1-benzothiophen-3-yl-(3-bromofuran-2-yl)methyl]propan-1-amine has a molecular weight of 350.28 g/mol, XLogP of 5.35, 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-(3-bromofuran-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 115861242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).