4-(4-bromoanilino)-6,7-dihydro-5H-1-benzothiophene-4-carbonitrile

C15H13BrN2S — CID 62841455

IUPAC4-(4-bromoanilino)-6,7-dihydro-5H-1-benzothiophene-4-carbonitrile
SMILESN#CC1(Nc2ccc(Br)cc2)CCCc2sccc21
InChIInChI=1S/C15H13BrN2S/c16-11-3-5-12(6-4-11)18-15(10-17)8-1-2-14-13(15)7-9-19-14/h3-7,9,18H,1-2,8H2
InChIKeyICUDSMFVWFVVQS-UHFFFAOYSA-N
MW333.25 g/mol
LogP4.68
Rot. Bonds2

About 4-(4-bromoanilino)-6,7-dihydro-5H-1-benzothiophene-4-carbonitrile

4-(4-bromoanilino)-6,7-dihydro-5H-1-benzothiophene-4-carbonitrile (PubChem CID 62841455) has the molecular formula C15H13BrN2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 4-(4-bromoanilino)-6,7-dihydro-5H-1-benzothiophene-4-carbonitrile.

Molecular Properties

Compound Name4-(4-bromoanilino)-6,7-dihydro-5H-1-benzothiophene-4-carbonitrile
PubChem CID62841455
Molecular FormulaC15H13BrN2S
Molecular Weight333.25 g/mol
Exact Mass332.00
IUPAC Name4-(4-bromoanilino)-6,7-dihydro-5H-1-benzothiophene-4-carbonitrile
SMILESN#CC1(Nc2ccc(Br)cc2)CCCc2sccc21
InChIInChI=1S/C15H13BrN2S/c16-11-3-5-12(6-4-11)18-15(10-17)8-1-2-14-13(15)7-9-19-14/h3-7,9,18H,1-2,8H2
InChIKeyICUDSMFVWFVVQS-UHFFFAOYSA-N
XLogP4.68
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromoanilino)-6,7-dihydro-5H-1-benzothiophene-4-carbonitrile?
The IUPAC name of 4-(4-bromoanilino)-6,7-dihydro-5H-1-benzothiophene-4-carbonitrile (CID 62841455) is 4-(4-bromoanilino)-6,7-dihydro-5H-1-benzothiophene-4-carbonitrile.
What is the SMILES notation for 4-(4-bromoanilino)-6,7-dihydro-5H-1-benzothiophene-4-carbonitrile?
The canonical SMILES for 4-(4-bromoanilino)-6,7-dihydro-5H-1-benzothiophene-4-carbonitrile is N#CC1(Nc2ccc(Br)cc2)CCCc2sccc21.
What is the InChIKey of 4-(4-bromoanilino)-6,7-dihydro-5H-1-benzothiophene-4-carbonitrile?
The InChIKey is ICUDSMFVWFVVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2S/c16-11-3-5-12(6-4-11)18-15(10-17)8-1-2-14-13(15)7-9-19-14/h3-7,9,18H,1-2,8H2.
What are the key properties of 4-(4-bromoanilino)-6,7-dihydro-5H-1-benzothiophene-4-carbonitrile?
4-(4-bromoanilino)-6,7-dihydro-5H-1-benzothiophene-4-carbonitrile has a molecular weight of 333.25 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromoanilino)-6,7-dihydro-5H-1-benzothiophene-4-carbonitrile is sourced from PubChem (CID 62841455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).