5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile

C39H29Cl2N5OS — CID 10865347

IUPAC5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=C\C1=Cc2c(sc(N3C(=O)/C(=C\c4ccccc4Cl)N=C3c3ccccc3)c2C#N)C(C)(C)C1
InChIInChI=1S/C39H29Cl2N5OS/c1-24-29(35(41)46(44-24)28-15-8-5-9-16-28)19-18-25-20-30-31(23-42)38(48-34(30)39(2,3)22-25)45-36(26-12-6-4-7-13-26)43-33(37(45)47)21-27-14-10-11-17-32(27)40/h4-21H,22H2,1-3H3/b19-18-,33-21+
InChIKeyQQYKOLOBEFVNIO-MXWPMZRLSA-N
MW686.67 g/mol
LogP10.03
Rot. Bonds6

About 5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile

5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile (PubChem CID 10865347) has the molecular formula C39H29Cl2N5OS and a molecular weight of 686.67 g/mol. Its IUPAC name is 5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile
PubChem CID10865347
Molecular FormulaC39H29Cl2N5OS
Molecular Weight686.67 g/mol
Exact Mass685.15
IUPAC Name5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=C\C1=Cc2c(sc(N3C(=O)/C(=C\c4ccccc4Cl)N=C3c3ccccc3)c2C#N)C(C)(C)C1
InChIInChI=1S/C39H29Cl2N5OS/c1-24-29(35(41)46(44-24)28-15-8-5-9-16-28)19-18-25-20-30-31(23-42)38(48-34(30)39(2,3)22-25)45-36(26-12-6-4-7-13-26)43-33(37(45)47)21-27-14-10-11-17-32(27)40/h4-21H,22H2,1-3H3/b19-18-,33-21+
InChIKeyQQYKOLOBEFVNIO-MXWPMZRLSA-N
XLogP10.03
TPSA74.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.67
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_G(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-chloro-2-(4-chlorophenyl)-4-oxoazetidin-1-yl]-5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile
CID 10919201
2,5-dichloro-N-[5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-3-cyano-7,7-dimethyl-6H-1-benzothiophen-2-yl]benzenesulfonamide
CID 11814220
2-chloro-5-[[5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-3-cyano-7,7-dimethyl-6H-1-benzothiophen-2-yl]sulfamoyl]benzoic acid
CID 10886755
5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-2-[[(Z)-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-[(2E)-2-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]methyl]amino]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile
CID 11115194
2-amino-5-[(E)-2-(4-chlorophenyl)ethenyl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile
CID 10688559
(5Z)-2-benzoyl-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-3-phenyl-1H-1,2,4-triazin-6-one
CID 155809565
(5E)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one
CID 56687987
(5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-nitrobenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one
CID 71677195
5-[(2-chlorophenyl)methylidene]-3-[(4-nitrophenyl)methylideneamino]-2-phenylimidazol-4-one
CID 3079698
4-[(Z)-2-(2-chlorophenyl)ethenyl]-5-cyano-6-oxo-1-phenylpyridazine-3-carboxylic acid
CID 126202121
(5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-(3,5-dinitrobenzoyl)-3-phenyl-1H-1,2,4-triazin-6-one
CID 155814010
4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-methylphenyl)-1H-imidazol-5-one
CID 135507169

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile?
The IUPAC name of 5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile (CID 10865347) is 5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile is Cc1nn(-c2ccccc2)c(Cl)c1/C=C\C1=Cc2c(sc(N3C(=O)/C(=C\c4ccccc4Cl)N=C3c3ccccc3)c2C#N)C(C)(C)C1.
What is the InChIKey of 5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile?
The InChIKey is QQYKOLOBEFVNIO-MXWPMZRLSA-N. The full InChI is InChI=1S/C39H29Cl2N5OS/c1-24-29(35(41)46(44-24)28-15-8-5-9-16-28)19-18-25-20-30-31(23-42)38(48-34(30)39(2,3)22-25)45-36(26-12-6-4-7-13-26)43-33(37(45)47)21-27-14-10-11-17-32(27)40/h4-21H,22H2,1-3H3/b19-18-,33-21+.
What are the key properties of 5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile?
5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile has a molecular weight of 686.67 g/mol, XLogP of 10.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 10865347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).