2-[[4-(N-[5-[5-(N-[4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]anilino)thiophen-2-yl]thiophen-2-yl]anilino)phenyl]methylidene]-1-benzothiophen-3-one

C50H32N2O2S4 — CID 72639468

IUPAC2-[[4-(N-[5-[5-(N-[4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]anilino)thiophen-2-yl]thiophen-2-yl]anilino)phenyl]methylidene]-1-benzothiophen-3-one
SMILESO=C1C(=Cc2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccccc5)c5ccc(C=C6Sc7ccccc7C6=O)cc5)s4)s3)cc2)Sc2ccccc21
InChIInChI=1S/C50H32N2O2S4/c53-49-39-15-7-9-17-41(39)55-45(49)31-33-19-23-37(24-20-33)51(35-11-3-1-4-12-35)47-29-27-43(57-47)44-28-30-48(58-44)52(36-13-5-2-6-14-36)38-25-21-34(22-26-38)32-46-50(54)40-16-8-10-18-42(40)56-46/h1-32H
InChIKeyYQMZPFAQDDTJLU-UHFFFAOYSA-N
MW821.09 g/mol
LogP15.08
Rot. Bonds9

About 2-[[4-(N-[5-[5-(N-[4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]anilino)thiophen-2-yl]thiophen-2-yl]anilino)phenyl]methylidene]-1-benzothiophen-3-one

2-[[4-(N-[5-[5-(N-[4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]anilino)thiophen-2-yl]thiophen-2-yl]anilino)phenyl]methylidene]-1-benzothiophen-3-one (PubChem CID 72639468) has the molecular formula C50H32N2O2S4 and a molecular weight of 821.09 g/mol. Its IUPAC name is 2-[[4-(N-[5-[5-(N-[4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]anilino)thiophen-2-yl]thiophen-2-yl]anilino)phenyl]methylidene]-1-benzothiophen-3-one.

Molecular Properties

Compound Name2-[[4-(N-[5-[5-(N-[4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]anilino)thiophen-2-yl]thiophen-2-yl]anilino)phenyl]methylidene]-1-benzothiophen-3-one
PubChem CID72639468
Molecular FormulaC50H32N2O2S4
Molecular Weight821.09 g/mol
Exact Mass820.13
IUPAC Name2-[[4-(N-[5-[5-(N-[4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]anilino)thiophen-2-yl]thiophen-2-yl]anilino)phenyl]methylidene]-1-benzothiophen-3-one
SMILESO=C1C(=Cc2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccccc5)c5ccc(C=C6Sc7ccccc7C6=O)cc5)s4)s3)cc2)Sc2ccccc21
InChIInChI=1S/C50H32N2O2S4/c53-49-39-15-7-9-17-41(39)55-45(49)31-33-19-23-37(24-20-33)51(35-11-3-1-4-12-35)47-29-27-43(57-47)44-28-30-48(58-44)52(36-13-5-2-6-14-36)38-25-21-34(22-26-38)32-46-50(54)40-16-8-10-18-42(40)56-46/h1-32H
InChIKeyYQMZPFAQDDTJLU-UHFFFAOYSA-N
XLogP15.08
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.09
LogP ≤ 515.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_F(15)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[4-(N-[5-[5-(N-[4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]anilino)thiophen-2-yl]thiophen-2-yl]anilino)phenyl]methylidene]-1-benzothiophen-3-one with MolForge

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Related Compounds

(2Z)-2-[(4-methylphenyl)methylidene]-1-benzothiophen-3-one
CID 6509072
2-[[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
CID 137477238
N,N-diphenyl-5-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]thiophen-2-amine
CID 43833527
methyl 4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]benzoate
CID 5116702
2-[[4-(N-phenylanilino)phenyl]methylidene]indene-1,3-dione
CID 22982112
2-(thiophen-2-ylmethylidene)-1-benzothiophen-3-one
CID 692138
(2E)-2-(dimethylaminomethylidene)-1-benzothiophen-3-one
CID 661921
2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one
CID 573387
2-[[4-(N-[4-[4-(N-[4-[(1,3-dioxoinden-2-ylidene)methyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]methylidene]indene-1,3-dione
CID 20617859
(5E)-5-[[4-(N-phenylanilino)phenyl]methylidene]-3-phosphanyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 89010781
(5E)-2-(N-phenylanilino)-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-thiazol-4-one
CID 58795339
2-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-benzothiophen-3-one
CID 4099675

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(N-[5-[5-(N-[4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]anilino)thiophen-2-yl]thiophen-2-yl]anilino)phenyl]methylidene]-1-benzothiophen-3-one?
The IUPAC name of 2-[[4-(N-[5-[5-(N-[4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]anilino)thiophen-2-yl]thiophen-2-yl]anilino)phenyl]methylidene]-1-benzothiophen-3-one (CID 72639468) is 2-[[4-(N-[5-[5-(N-[4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]anilino)thiophen-2-yl]thiophen-2-yl]anilino)phenyl]methylidene]-1-benzothiophen-3-one.
What is the SMILES notation for 2-[[4-(N-[5-[5-(N-[4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]anilino)thiophen-2-yl]thiophen-2-yl]anilino)phenyl]methylidene]-1-benzothiophen-3-one?
The canonical SMILES for 2-[[4-(N-[5-[5-(N-[4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]anilino)thiophen-2-yl]thiophen-2-yl]anilino)phenyl]methylidene]-1-benzothiophen-3-one is O=C1C(=Cc2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccccc5)c5ccc(C=C6Sc7ccccc7C6=O)cc5)s4)s3)cc2)Sc2ccccc21.
What is the InChIKey of 2-[[4-(N-[5-[5-(N-[4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]anilino)thiophen-2-yl]thiophen-2-yl]anilino)phenyl]methylidene]-1-benzothiophen-3-one?
The InChIKey is YQMZPFAQDDTJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N2O2S4/c53-49-39-15-7-9-17-41(39)55-45(49)31-33-19-23-37(24-20-33)51(35-11-3-1-4-12-35)47-29-27-43(57-47)44-28-30-48(58-44)52(36-13-5-2-6-14-36)38-25-21-34(22-26-38)32-46-50(54)40-16-8-10-18-42(40)56-46/h1-32H.
What are the key properties of 2-[[4-(N-[5-[5-(N-[4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]anilino)thiophen-2-yl]thiophen-2-yl]anilino)phenyl]methylidene]-1-benzothiophen-3-one?
2-[[4-(N-[5-[5-(N-[4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]anilino)thiophen-2-yl]thiophen-2-yl]anilino)phenyl]methylidene]-1-benzothiophen-3-one has a molecular weight of 821.09 g/mol, XLogP of 15.08, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(N-[5-[5-(N-[4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]anilino)thiophen-2-yl]thiophen-2-yl]anilino)phenyl]methylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 72639468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).