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

C30H24Cl2N4O4S2 — CID 10886755

IUPAC2-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
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=C\C1=Cc2c(sc(NS(=O)(=O)c3ccc(Cl)c(C(=O)O)c3)c2C#N)C(C)(C)C1
InChIInChI=1S/C30H24Cl2N4O4S2/c1-17-21(27(32)36(34-17)19-7-5-4-6-8-19)11-9-18-13-22-24(16-33)28(41-26(22)30(2,3)15-18)35-42(39,40)20-10-12-25(31)23(14-20)29(37)38/h4-14,35H,15H2,1-3H3,(H,37,38)/b11-9-
InChIKeyIYGXWJGYYCBVBB-LUAWRHEFSA-N
MW639.59 g/mol
LogP7.70
Rot. Bonds7

About 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

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 (PubChem CID 10886755) has the molecular formula C30H24Cl2N4O4S2 and a molecular weight of 639.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID10886755
Molecular FormulaC30H24Cl2N4O4S2
Molecular Weight639.59 g/mol
Exact Mass638.06
IUPAC Name2-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
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=C\C1=Cc2c(sc(NS(=O)(=O)c3ccc(Cl)c(C(=O)O)c3)c2C#N)C(C)(C)C1
InChIInChI=1S/C30H24Cl2N4O4S2/c1-17-21(27(32)36(34-17)19-7-5-4-6-8-19)11-9-18-13-22-24(16-33)28(41-26(22)30(2,3)15-18)35-42(39,40)20-10-12-25(31)23(14-20)29(37)38/h4-14,35H,15H2,1-3H3,(H,37,38)/b11-9-
InChIKeyIYGXWJGYYCBVBB-LUAWRHEFSA-N
XLogP7.70
TPSA125.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.59
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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-[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
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
2-chloro-5-[(2-cyanophenyl)sulfamoyl]benzoic acid
CID 110757054
2-amino-5-[(E)-2-(4-chlorophenyl)ethenyl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile
CID 10688559
2-chloro-5-[(5-methyl-2-pyridinyl)sulfamoyl]benzoic acid
CID 28519051
2-[[2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 6046242
methyl 1-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylate
CID 78779888
N-[3-cyano-7,7-dimethyl-5-[(E)-2-pyridin-2-ylethenyl]-6H-1-benzothiophen-2-yl]-2-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]acetamide
CID 166375509
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-phenylprop-2-en-1-one
CID 6048412
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-cyclopropylprop-2-enamide
CID 8865681

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nn(-c2ccccc2)c(Cl)c1/C=C\C1=Cc2c(sc(NS(=O)(=O)c3ccc(Cl)c(C(=O)O)c3)c2C#N)C(C)(C)C1.
What is the InChIKey of 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?
The InChIKey is IYGXWJGYYCBVBB-LUAWRHEFSA-N. The full InChI is InChI=1S/C30H24Cl2N4O4S2/c1-17-21(27(32)36(34-17)19-7-5-4-6-8-19)11-9-18-13-22-24(16-33)28(41-26(22)30(2,3)15-18)35-42(39,40)20-10-12-25(31)23(14-20)29(37)38/h4-14,35H,15H2,1-3H3,(H,37,38)/b11-9-.
What are the key properties of 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?
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 has a molecular weight of 639.59 g/mol, XLogP of 7.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10886755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).