5-[(E)-2-(2-bromothiophen-3-yl)ethenyl]naphtho[2,1-b][1]benzothiole

C22H13BrS2 — CID 10550099

IUPAC5-[(E)-2-(2-bromothiophen-3-yl)ethenyl]naphtho[2,1-b][1]benzothiole
SMILESBrc1sccc1/C=C/c1cc2sc3ccccc3c2c2ccccc12
InChIInChI=1S/C22H13BrS2/c23-22-14(11-12-24-22)9-10-15-13-20-21(17-6-2-1-5-16(15)17)18-7-3-4-8-19(18)25-20/h1-13H/b10-9+
InChIKeyLTFVAGYSJDHRDB-MDZDMXLPSA-N
MW421.38 g/mol
LogP8.20
Rot. Bonds2

About 5-[(E)-2-(2-bromothiophen-3-yl)ethenyl]naphtho[2,1-b][1]benzothiole

5-[(E)-2-(2-bromothiophen-3-yl)ethenyl]naphtho[2,1-b][1]benzothiole (PubChem CID 10550099) has the molecular formula C22H13BrS2 and a molecular weight of 421.38 g/mol. Its IUPAC name is 5-[(E)-2-(2-bromothiophen-3-yl)ethenyl]naphtho[2,1-b][1]benzothiole.

Molecular Properties

Compound Name5-[(E)-2-(2-bromothiophen-3-yl)ethenyl]naphtho[2,1-b][1]benzothiole
PubChem CID10550099
Molecular FormulaC22H13BrS2
Molecular Weight421.38 g/mol
Exact Mass419.96
IUPAC Name5-[(E)-2-(2-bromothiophen-3-yl)ethenyl]naphtho[2,1-b][1]benzothiole
SMILESBrc1sccc1/C=C/c1cc2sc3ccccc3c2c2ccccc12
InChIInChI=1S/C22H13BrS2/c23-22-14(11-12-24-22)9-10-15-13-20-21(17-6-2-1-5-16(15)17)18-7-3-4-8-19(18)25-20/h1-13H/b10-9+
InChIKeyLTFVAGYSJDHRDB-MDZDMXLPSA-N
XLogP8.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.38
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(2-bromothiophen-3-yl)ethenyl]naphtho[2,1-b][1]benzothiole?
The IUPAC name of 5-[(E)-2-(2-bromothiophen-3-yl)ethenyl]naphtho[2,1-b][1]benzothiole (CID 10550099) is 5-[(E)-2-(2-bromothiophen-3-yl)ethenyl]naphtho[2,1-b][1]benzothiole.
What is the SMILES notation for 5-[(E)-2-(2-bromothiophen-3-yl)ethenyl]naphtho[2,1-b][1]benzothiole?
The canonical SMILES for 5-[(E)-2-(2-bromothiophen-3-yl)ethenyl]naphtho[2,1-b][1]benzothiole is Brc1sccc1/C=C/c1cc2sc3ccccc3c2c2ccccc12.
What is the InChIKey of 5-[(E)-2-(2-bromothiophen-3-yl)ethenyl]naphtho[2,1-b][1]benzothiole?
The InChIKey is LTFVAGYSJDHRDB-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H13BrS2/c23-22-14(11-12-24-22)9-10-15-13-20-21(17-6-2-1-5-16(15)17)18-7-3-4-8-19(18)25-20/h1-13H/b10-9+.
What are the key properties of 5-[(E)-2-(2-bromothiophen-3-yl)ethenyl]naphtho[2,1-b][1]benzothiole?
5-[(E)-2-(2-bromothiophen-3-yl)ethenyl]naphtho[2,1-b][1]benzothiole has a molecular weight of 421.38 g/mol, XLogP of 8.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(2-bromothiophen-3-yl)ethenyl]naphtho[2,1-b][1]benzothiole is sourced from PubChem (CID 10550099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).