3-(1-benzothiophen-2-yl)-1-[4-[(5-bromothiophen-2-yl)methylideneamino]phenyl]prop-2-en-1-one

C22H14BrNOS2 — CID 138377261

IUPAC3-(1-benzothiophen-2-yl)-1-[4-[(5-bromothiophen-2-yl)methylideneamino]phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1cc2ccccc2s1)c1ccc(/N=C/c2ccc(Br)s2)cc1
InChIInChI=1S/C22H14BrNOS2/c23-22-12-10-19(27-22)14-24-17-7-5-15(6-8-17)20(25)11-9-18-13-16-3-1-2-4-21(16)26-18/h1-14H/b11-9?,24-14+
InChIKeyHZIICUARQZTPSD-KQSMBNDOSA-N
MW452.40 g/mol
LogP7.37
Rot. Bonds5

About 3-(1-benzothiophen-2-yl)-1-[4-[(5-bromothiophen-2-yl)methylideneamino]phenyl]prop-2-en-1-one

3-(1-benzothiophen-2-yl)-1-[4-[(5-bromothiophen-2-yl)methylideneamino]phenyl]prop-2-en-1-one (PubChem CID 138377261) has the molecular formula C22H14BrNOS2 and a molecular weight of 452.40 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-1-[4-[(5-bromothiophen-2-yl)methylideneamino]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-1-[4-[(5-bromothiophen-2-yl)methylideneamino]phenyl]prop-2-en-1-one
PubChem CID138377261
Molecular FormulaC22H14BrNOS2
Molecular Weight452.40 g/mol
Exact Mass450.97
IUPAC Name3-(1-benzothiophen-2-yl)-1-[4-[(5-bromothiophen-2-yl)methylideneamino]phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1cc2ccccc2s1)c1ccc(/N=C/c2ccc(Br)s2)cc1
InChIInChI=1S/C22H14BrNOS2/c23-22-12-10-19(27-22)14-24-17-7-5-15(6-8-17)20(25)11-9-18-13-16-3-1-2-4-21(16)26-18/h1-14H/b11-9?,24-14+
InChIKeyHZIICUARQZTPSD-KQSMBNDOSA-N
XLogP7.37
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.40
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-yl)-1-[4-[(5-bromothiophen-2-yl)methylideneamino]phenyl]prop-2-en-1-one?
The IUPAC name of 3-(1-benzothiophen-2-yl)-1-[4-[(5-bromothiophen-2-yl)methylideneamino]phenyl]prop-2-en-1-one (CID 138377261) is 3-(1-benzothiophen-2-yl)-1-[4-[(5-bromothiophen-2-yl)methylideneamino]phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-1-[4-[(5-bromothiophen-2-yl)methylideneamino]phenyl]prop-2-en-1-one?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-1-[4-[(5-bromothiophen-2-yl)methylideneamino]phenyl]prop-2-en-1-one is O=C(C=Cc1cc2ccccc2s1)c1ccc(/N=C/c2ccc(Br)s2)cc1.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-1-[4-[(5-bromothiophen-2-yl)methylideneamino]phenyl]prop-2-en-1-one?
The InChIKey is HZIICUARQZTPSD-KQSMBNDOSA-N. The full InChI is InChI=1S/C22H14BrNOS2/c23-22-12-10-19(27-22)14-24-17-7-5-15(6-8-17)20(25)11-9-18-13-16-3-1-2-4-21(16)26-18/h1-14H/b11-9?,24-14+.
What are the key properties of 3-(1-benzothiophen-2-yl)-1-[4-[(5-bromothiophen-2-yl)methylideneamino]phenyl]prop-2-en-1-one?
3-(1-benzothiophen-2-yl)-1-[4-[(5-bromothiophen-2-yl)methylideneamino]phenyl]prop-2-en-1-one has a molecular weight of 452.40 g/mol, XLogP of 7.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-yl)-1-[4-[(5-bromothiophen-2-yl)methylideneamino]phenyl]prop-2-en-1-one is sourced from PubChem (CID 138377261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).