methyl 4-anilino-5-benzoyl-3-cyano-N-(2,6-dimethylphenyl)thiophene-2-carboximidothioate

C28H23N3OS2 — CID 177485361

IUPACmethyl 4-anilino-5-benzoyl-3-cyano-N-(2,6-dimethylphenyl)thiophene-2-carboximidothioate
SMILESCS/C(=N\c1c(C)cccc1C)c1sc(C(=O)c2ccccc2)c(Nc2ccccc2)c1C#N
InChIInChI=1S/C28H23N3OS2/c1-18-11-10-12-19(2)23(18)31-28(33-3)26-22(17-29)24(30-21-15-8-5-9-16-21)27(34-26)25(32)20-13-6-4-7-14-20/h4-16,30H,1-3H3/b31-28-
InChIKeyKCNLBJQUJZGNDW-PNOGMODKSA-N
MW481.65 g/mol
LogP7.65
Rot. Bonds6

About methyl 4-anilino-5-benzoyl-3-cyano-N-(2,6-dimethylphenyl)thiophene-2-carboximidothioate

methyl 4-anilino-5-benzoyl-3-cyano-N-(2,6-dimethylphenyl)thiophene-2-carboximidothioate (PubChem CID 177485361) has the molecular formula C28H23N3OS2 and a molecular weight of 481.65 g/mol. Its IUPAC name is methyl 4-anilino-5-benzoyl-3-cyano-N-(2,6-dimethylphenyl)thiophene-2-carboximidothioate.

Molecular Properties

Compound Namemethyl 4-anilino-5-benzoyl-3-cyano-N-(2,6-dimethylphenyl)thiophene-2-carboximidothioate
PubChem CID177485361
Molecular FormulaC28H23N3OS2
Molecular Weight481.65 g/mol
Exact Mass481.13
IUPAC Namemethyl 4-anilino-5-benzoyl-3-cyano-N-(2,6-dimethylphenyl)thiophene-2-carboximidothioate
SMILESCS/C(=N\c1c(C)cccc1C)c1sc(C(=O)c2ccccc2)c(Nc2ccccc2)c1C#N
InChIInChI=1S/C28H23N3OS2/c1-18-11-10-12-19(2)23(18)31-28(33-3)26-22(17-29)24(30-21-15-8-5-9-16-21)27(34-26)25(32)20-13-6-4-7-14-20/h4-16,30H,1-3H3/b31-28-
InChIKeyKCNLBJQUJZGNDW-PNOGMODKSA-N
XLogP7.65
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.65
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-anilino-5-benzoyl-3-cyano-N-(2,6-dimethylphenyl)thiophene-2-carboximidothioate?
The IUPAC name of methyl 4-anilino-5-benzoyl-3-cyano-N-(2,6-dimethylphenyl)thiophene-2-carboximidothioate (CID 177485361) is methyl 4-anilino-5-benzoyl-3-cyano-N-(2,6-dimethylphenyl)thiophene-2-carboximidothioate.
What is the SMILES notation for methyl 4-anilino-5-benzoyl-3-cyano-N-(2,6-dimethylphenyl)thiophene-2-carboximidothioate?
The canonical SMILES for methyl 4-anilino-5-benzoyl-3-cyano-N-(2,6-dimethylphenyl)thiophene-2-carboximidothioate is CS/C(=N\c1c(C)cccc1C)c1sc(C(=O)c2ccccc2)c(Nc2ccccc2)c1C#N.
What is the InChIKey of methyl 4-anilino-5-benzoyl-3-cyano-N-(2,6-dimethylphenyl)thiophene-2-carboximidothioate?
The InChIKey is KCNLBJQUJZGNDW-PNOGMODKSA-N. The full InChI is InChI=1S/C28H23N3OS2/c1-18-11-10-12-19(2)23(18)31-28(33-3)26-22(17-29)24(30-21-15-8-5-9-16-21)27(34-26)25(32)20-13-6-4-7-14-20/h4-16,30H,1-3H3/b31-28-.
What are the key properties of methyl 4-anilino-5-benzoyl-3-cyano-N-(2,6-dimethylphenyl)thiophene-2-carboximidothioate?
methyl 4-anilino-5-benzoyl-3-cyano-N-(2,6-dimethylphenyl)thiophene-2-carboximidothioate has a molecular weight of 481.65 g/mol, XLogP of 7.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-anilino-5-benzoyl-3-cyano-N-(2,6-dimethylphenyl)thiophene-2-carboximidothioate is sourced from PubChem (CID 177485361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).