(3E)-6-(1-benzothiophen-2-yl)-3-[6-(1-benzothiophen-2-yl)-2-oxo-1H-indol-3-ylidene]-1H-indol-2-one

C32H18N2O2S2 — CID 102341075

IUPAC(3E)-6-(1-benzothiophen-2-yl)-3-[6-(1-benzothiophen-2-yl)-2-oxo-1H-indol-3-ylidene]-1H-indol-2-one
SMILESO=C1Nc2cc(-c3cc4ccccc4s3)ccc2/C1=C1\C(=O)Nc2cc(-c3cc4ccccc4s3)ccc21
InChIInChI=1S/C32H18N2O2S2/c35-31-29(21-11-9-19(13-23(21)33-31)27-15-17-5-1-3-7-25(17)37-27)30-22-12-10-20(14-24(22)34-32(30)36)28-16-18-6-2-4-8-26(18)38-28/h1-16H,(H,33,35)(H,34,36)/b30-29+
InChIKeyAUNUIVMWIUFPAF-QVIHXGFCSA-N
MW526.64 g/mol
LogP8.27
Rot. Bonds2

About (3E)-6-(1-benzothiophen-2-yl)-3-[6-(1-benzothiophen-2-yl)-2-oxo-1H-indol-3-ylidene]-1H-indol-2-one

(3E)-6-(1-benzothiophen-2-yl)-3-[6-(1-benzothiophen-2-yl)-2-oxo-1H-indol-3-ylidene]-1H-indol-2-one (PubChem CID 102341075) has the molecular formula C32H18N2O2S2 and a molecular weight of 526.64 g/mol. Its IUPAC name is (3E)-6-(1-benzothiophen-2-yl)-3-[6-(1-benzothiophen-2-yl)-2-oxo-1H-indol-3-ylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-6-(1-benzothiophen-2-yl)-3-[6-(1-benzothiophen-2-yl)-2-oxo-1H-indol-3-ylidene]-1H-indol-2-one
PubChem CID102341075
Molecular FormulaC32H18N2O2S2
Molecular Weight526.64 g/mol
Exact Mass526.08
IUPAC Name(3E)-6-(1-benzothiophen-2-yl)-3-[6-(1-benzothiophen-2-yl)-2-oxo-1H-indol-3-ylidene]-1H-indol-2-one
SMILESO=C1Nc2cc(-c3cc4ccccc4s3)ccc2/C1=C1\C(=O)Nc2cc(-c3cc4ccccc4s3)ccc21
InChIInChI=1S/C32H18N2O2S2/c35-31-29(21-11-9-19(13-23(21)33-31)27-15-17-5-1-3-7-25(17)37-27)30-22-12-10-20(14-24(22)34-32(30)36)28-16-18-6-2-4-8-26(18)38-28/h1-16H,(H,33,35)(H,34,36)/b30-29+
InChIKeyAUNUIVMWIUFPAF-QVIHXGFCSA-N
XLogP8.27
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.64
LogP ≤ 58.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(1-benzothiophen-2-yl)-1H-indole
CID 53408080
2-(1-benzothiophen-2-yl)-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione
CID 174770480
2-chrysen-2-yl-1-benzothiophene
CID 58362123
2-(1-benzothiophen-2-yl)-9H-carbazole
CID 142748713
2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophene
CID 141101540
CID 59413459
CID 59413459
2,3-bis(1-benzothiophen-2-yl)cycloprop-2-en-1-one
CID 15515264
2-[4-(1-benzothiophen-2-yl)phenyl]-5-(4-naphthalen-1-ylphenyl)furan
CID 143850854
2-(22-naphthalen-2-yl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaenyl)-1-benzothiophene
CID 59413455
2-[4-(1-benzothiophen-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 146183527
6-(1-benzothiophen-2-yl)-3-methyl-1H-pyridin-2-one
CID 167786164
5-[2-(1,3-dioxo-2-phenylisoindol-5-yl)thieno[2,3-f][1]benzothiol-6-yl]-2-phenylisoindole-1,3-dione
CID 177079593

Frequently Asked Questions

What is the IUPAC name of (3E)-6-(1-benzothiophen-2-yl)-3-[6-(1-benzothiophen-2-yl)-2-oxo-1H-indol-3-ylidene]-1H-indol-2-one?
The IUPAC name of (3E)-6-(1-benzothiophen-2-yl)-3-[6-(1-benzothiophen-2-yl)-2-oxo-1H-indol-3-ylidene]-1H-indol-2-one (CID 102341075) is (3E)-6-(1-benzothiophen-2-yl)-3-[6-(1-benzothiophen-2-yl)-2-oxo-1H-indol-3-ylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-6-(1-benzothiophen-2-yl)-3-[6-(1-benzothiophen-2-yl)-2-oxo-1H-indol-3-ylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-6-(1-benzothiophen-2-yl)-3-[6-(1-benzothiophen-2-yl)-2-oxo-1H-indol-3-ylidene]-1H-indol-2-one is O=C1Nc2cc(-c3cc4ccccc4s3)ccc2/C1=C1\C(=O)Nc2cc(-c3cc4ccccc4s3)ccc21.
What is the InChIKey of (3E)-6-(1-benzothiophen-2-yl)-3-[6-(1-benzothiophen-2-yl)-2-oxo-1H-indol-3-ylidene]-1H-indol-2-one?
The InChIKey is AUNUIVMWIUFPAF-QVIHXGFCSA-N. The full InChI is InChI=1S/C32H18N2O2S2/c35-31-29(21-11-9-19(13-23(21)33-31)27-15-17-5-1-3-7-25(17)37-27)30-22-12-10-20(14-24(22)34-32(30)36)28-16-18-6-2-4-8-26(18)38-28/h1-16H,(H,33,35)(H,34,36)/b30-29+.
What are the key properties of (3E)-6-(1-benzothiophen-2-yl)-3-[6-(1-benzothiophen-2-yl)-2-oxo-1H-indol-3-ylidene]-1H-indol-2-one?
(3E)-6-(1-benzothiophen-2-yl)-3-[6-(1-benzothiophen-2-yl)-2-oxo-1H-indol-3-ylidene]-1H-indol-2-one has a molecular weight of 526.64 g/mol, XLogP of 8.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-(1-benzothiophen-2-yl)-3-[6-(1-benzothiophen-2-yl)-2-oxo-1H-indol-3-ylidene]-1H-indol-2-one is sourced from PubChem (CID 102341075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).