1-benzothiophen-2-yl-(5-bromo-4-butoxy-2-methoxyphenyl)methanol

C20H21BrO3S — CID 90396735

IUPAC1-benzothiophen-2-yl-(5-bromo-4-butoxy-2-methoxyphenyl)methanol
SMILESCCCCOc1cc(OC)c(C(O)c2cc3ccccc3s2)cc1Br
InChIInChI=1S/C20H21BrO3S/c1-3-4-9-24-17-12-16(23-2)14(11-15(17)21)20(22)19-10-13-7-5-6-8-18(13)25-19/h5-8,10-12,20,22H,3-4,9H2,1-2H3
InChIKeyBTMIQTBCUKUXTF-UHFFFAOYSA-N
MW421.36 g/mol
LogP5.93
Rot. Bonds7

About 1-benzothiophen-2-yl-(5-bromo-4-butoxy-2-methoxyphenyl)methanol

1-benzothiophen-2-yl-(5-bromo-4-butoxy-2-methoxyphenyl)methanol (PubChem CID 90396735) has the molecular formula C20H21BrO3S and a molecular weight of 421.36 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-(5-bromo-4-butoxy-2-methoxyphenyl)methanol.

Molecular Properties

Compound Name1-benzothiophen-2-yl-(5-bromo-4-butoxy-2-methoxyphenyl)methanol
PubChem CID90396735
Molecular FormulaC20H21BrO3S
Molecular Weight421.36 g/mol
Exact Mass420.04
IUPAC Name1-benzothiophen-2-yl-(5-bromo-4-butoxy-2-methoxyphenyl)methanol
SMILESCCCCOc1cc(OC)c(C(O)c2cc3ccccc3s2)cc1Br
InChIInChI=1S/C20H21BrO3S/c1-3-4-9-24-17-12-16(23-2)14(11-15(17)21)20(22)19-10-13-7-5-6-8-18(13)25-19/h5-8,10-12,20,22H,3-4,9H2,1-2H3
InChIKeyBTMIQTBCUKUXTF-UHFFFAOYSA-N
XLogP5.93
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.36
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-(5-bromo-4-butoxy-2-methoxyphenyl)methanol?
The IUPAC name of 1-benzothiophen-2-yl-(5-bromo-4-butoxy-2-methoxyphenyl)methanol (CID 90396735) is 1-benzothiophen-2-yl-(5-bromo-4-butoxy-2-methoxyphenyl)methanol.
What is the SMILES notation for 1-benzothiophen-2-yl-(5-bromo-4-butoxy-2-methoxyphenyl)methanol?
The canonical SMILES for 1-benzothiophen-2-yl-(5-bromo-4-butoxy-2-methoxyphenyl)methanol is CCCCOc1cc(OC)c(C(O)c2cc3ccccc3s2)cc1Br.
What is the InChIKey of 1-benzothiophen-2-yl-(5-bromo-4-butoxy-2-methoxyphenyl)methanol?
The InChIKey is BTMIQTBCUKUXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrO3S/c1-3-4-9-24-17-12-16(23-2)14(11-15(17)21)20(22)19-10-13-7-5-6-8-18(13)25-19/h5-8,10-12,20,22H,3-4,9H2,1-2H3.
What are the key properties of 1-benzothiophen-2-yl-(5-bromo-4-butoxy-2-methoxyphenyl)methanol?
1-benzothiophen-2-yl-(5-bromo-4-butoxy-2-methoxyphenyl)methanol has a molecular weight of 421.36 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-(5-bromo-4-butoxy-2-methoxyphenyl)methanol is sourced from PubChem (CID 90396735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).