(2Z)-2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-benzothiophen-3-one

C21H16BrNOS — CID 6514498

IUPAC(2Z)-2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-benzothiophen-3-one
SMILESCc1cc(/C=C2\Sc3ccccc3C2=O)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C21H16BrNOS/c1-13-11-15(14(2)23(13)17-9-7-16(22)8-10-17)12-20-21(24)18-5-3-4-6-19(18)25-20/h3-12H,1-2H3/b20-12-
InChIKeyFKBZDOMSFYILAX-NDENLUEZSA-N
MW410.34 g/mol
LogP6.19
Rot. Bonds2

About (2Z)-2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-benzothiophen-3-one

(2Z)-2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-benzothiophen-3-one (PubChem CID 6514498) has the molecular formula C21H16BrNOS and a molecular weight of 410.34 g/mol. Its IUPAC name is (2Z)-2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2Z)-2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-benzothiophen-3-one
PubChem CID6514498
Molecular FormulaC21H16BrNOS
Molecular Weight410.34 g/mol
Exact Mass409.01
IUPAC Name(2Z)-2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-benzothiophen-3-one
SMILESCc1cc(/C=C2\Sc3ccccc3C2=O)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C21H16BrNOS/c1-13-11-15(14(2)23(13)17-9-7-16(22)8-10-17)12-20-21(24)18-5-3-4-6-19(18)25-20/h3-12H,1-2H3/b20-12-
InChIKeyFKBZDOMSFYILAX-NDENLUEZSA-N
XLogP6.19
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.34
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-benzothiophen-3-one?
The IUPAC name of (2Z)-2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-benzothiophen-3-one (CID 6514498) is (2Z)-2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-benzothiophen-3-one.
What is the SMILES notation for (2Z)-2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-benzothiophen-3-one?
The canonical SMILES for (2Z)-2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-benzothiophen-3-one is Cc1cc(/C=C2\Sc3ccccc3C2=O)c(C)n1-c1ccc(Br)cc1.
What is the InChIKey of (2Z)-2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-benzothiophen-3-one?
The InChIKey is FKBZDOMSFYILAX-NDENLUEZSA-N. The full InChI is InChI=1S/C21H16BrNOS/c1-13-11-15(14(2)23(13)17-9-7-16(22)8-10-17)12-20-21(24)18-5-3-4-6-19(18)25-20/h3-12H,1-2H3/b20-12-.
What are the key properties of (2Z)-2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-benzothiophen-3-one?
(2Z)-2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-benzothiophen-3-one has a molecular weight of 410.34 g/mol, XLogP of 6.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 6514498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).