(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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Related Compounds

(2Z)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4H-1,4-benzothiazin-3-one
CID 126103856
(5E)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50871451
2-[5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 4609845
(5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137044524
(5Z)-1-(4-bromophenyl)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1116900
(5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 136849028
6-[(5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 2312282
2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-benzothiophen-3-one
CID 1001299
(5E)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50871487
(5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126076104
(5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 124650319
(5E)-1-(4-bromophenyl)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1207518

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).