2,4-dichloro-N-[3-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]phenyl]benzamide

C21H15Cl2N3O2S — CID 34589319

IUPAC2,4-dichloro-N-[3-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]phenyl]benzamide
SMILESCc1sc(NC(=O)c2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)c(C#N)c1C
InChIInChI=1S/C21H15Cl2N3O2S/c1-11-12(2)29-21(17(11)10-24)26-19(27)13-4-3-5-15(8-13)25-20(28)16-7-6-14(22)9-18(16)23/h3-9H,1-2H3,(H,25,28)(H,26,27)
InChIKeyGHHFIIJFMNHTTD-UHFFFAOYSA-N
MW444.34 g/mol
LogP6.05
Rot. Bonds4

About 2,4-dichloro-N-[3-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]phenyl]benzamide

2,4-dichloro-N-[3-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]phenyl]benzamide (PubChem CID 34589319) has the molecular formula C21H15Cl2N3O2S and a molecular weight of 444.34 g/mol. Its IUPAC name is 2,4-dichloro-N-[3-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[3-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]phenyl]benzamide
PubChem CID34589319
Molecular FormulaC21H15Cl2N3O2S
Molecular Weight444.34 g/mol
Exact Mass443.03
IUPAC Name2,4-dichloro-N-[3-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]phenyl]benzamide
SMILESCc1sc(NC(=O)c2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)c(C#N)c1C
InChIInChI=1S/C21H15Cl2N3O2S/c1-11-12(2)29-21(17(11)10-24)26-19(27)13-4-3-5-15(8-13)25-20(28)16-7-6-14(22)9-18(16)23/h3-9H,1-2H3,(H,25,28)(H,26,27)
InChIKeyGHHFIIJFMNHTTD-UHFFFAOYSA-N
XLogP6.05
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.34
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[3-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]phenyl]benzamide
CID 34589296
1-(3-chlorophenyl)-3-(3-cyano-4,5-dimethylthiophen-2-yl)urea
CID 3347051
5-chloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-fluorobenzamide
CID 18089620
(2R)-N-[3-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 30748018
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-ethoxybenzamide
CID 2970676
ethyl 3-[(2,4-dichlorobenzoyl)amino]benzoate
CID 769408
3-[(2,4-dichlorobenzoyl)amino]benzoyl chloride
CID 87323399
4-amino-3,5-dichloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzamide
CID 82812379
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-nitrobenzamide
CID 4179547
2-[(2,4-dichlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 16777479
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(dimethylsulfamoyl)benzamide
CID 17444399
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3,5-dimethylbenzamide
CID 969407

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[3-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]phenyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[3-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]phenyl]benzamide (CID 34589319) is 2,4-dichloro-N-[3-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]phenyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[3-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]phenyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[3-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]phenyl]benzamide is Cc1sc(NC(=O)c2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)c(C#N)c1C.
What is the InChIKey of 2,4-dichloro-N-[3-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]phenyl]benzamide?
The InChIKey is GHHFIIJFMNHTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3O2S/c1-11-12(2)29-21(17(11)10-24)26-19(27)13-4-3-5-15(8-13)25-20(28)16-7-6-14(22)9-18(16)23/h3-9H,1-2H3,(H,25,28)(H,26,27).
What are the key properties of 2,4-dichloro-N-[3-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]phenyl]benzamide?
2,4-dichloro-N-[3-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]phenyl]benzamide has a molecular weight of 444.34 g/mol, XLogP of 6.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[3-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]phenyl]benzamide is sourced from PubChem (CID 34589319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).