2-[1-(1-benzothiophen-5-ylamino)propyl]-4-bromophenol

C17H16BrNOS — CID 43687860

IUPAC2-[1-(1-benzothiophen-5-ylamino)propyl]-4-bromophenol
SMILESCCC(Nc1ccc2sccc2c1)c1cc(Br)ccc1O
InChIInChI=1S/C17H16BrNOS/c1-2-15(14-10-12(18)3-5-16(14)20)19-13-4-6-17-11(9-13)7-8-21-17/h3-10,15,19-20H,2H2,1H3
InChIKeyRYFAMAIABCYTPZ-UHFFFAOYSA-N
MW362.29 g/mol
LogP5.93
Rot. Bonds4

About 2-[1-(1-benzothiophen-5-ylamino)propyl]-4-bromophenol

2-[1-(1-benzothiophen-5-ylamino)propyl]-4-bromophenol (PubChem CID 43687860) has the molecular formula C17H16BrNOS and a molecular weight of 362.29 g/mol. Its IUPAC name is 2-[1-(1-benzothiophen-5-ylamino)propyl]-4-bromophenol.

Molecular Properties

Compound Name2-[1-(1-benzothiophen-5-ylamino)propyl]-4-bromophenol
PubChem CID43687860
Molecular FormulaC17H16BrNOS
Molecular Weight362.29 g/mol
Exact Mass361.01
IUPAC Name2-[1-(1-benzothiophen-5-ylamino)propyl]-4-bromophenol
SMILESCCC(Nc1ccc2sccc2c1)c1cc(Br)ccc1O
InChIInChI=1S/C17H16BrNOS/c1-2-15(14-10-12(18)3-5-16(14)20)19-13-4-6-17-11(9-13)7-8-21-17/h3-10,15,19-20H,2H2,1H3
InChIKeyRYFAMAIABCYTPZ-UHFFFAOYSA-N
XLogP5.93
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.29
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-benzothiophen-5-ylamino)propyl]-4-bromophenol?
The IUPAC name of 2-[1-(1-benzothiophen-5-ylamino)propyl]-4-bromophenol (CID 43687860) is 2-[1-(1-benzothiophen-5-ylamino)propyl]-4-bromophenol.
What is the SMILES notation for 2-[1-(1-benzothiophen-5-ylamino)propyl]-4-bromophenol?
The canonical SMILES for 2-[1-(1-benzothiophen-5-ylamino)propyl]-4-bromophenol is CCC(Nc1ccc2sccc2c1)c1cc(Br)ccc1O.
What is the InChIKey of 2-[1-(1-benzothiophen-5-ylamino)propyl]-4-bromophenol?
The InChIKey is RYFAMAIABCYTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNOS/c1-2-15(14-10-12(18)3-5-16(14)20)19-13-4-6-17-11(9-13)7-8-21-17/h3-10,15,19-20H,2H2,1H3.
What are the key properties of 2-[1-(1-benzothiophen-5-ylamino)propyl]-4-bromophenol?
2-[1-(1-benzothiophen-5-ylamino)propyl]-4-bromophenol has a molecular weight of 362.29 g/mol, XLogP of 5.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-benzothiophen-5-ylamino)propyl]-4-bromophenol is sourced from PubChem (CID 43687860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).