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

C21H16ClN3O2S — CID 34589296

IUPAC2-chloro-N-[3-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]phenyl]benzamide
SMILESCc1sc(NC(=O)c2cccc(NC(=O)c3ccccc3Cl)c2)c(C#N)c1C
InChIInChI=1S/C21H16ClN3O2S/c1-12-13(2)28-21(17(12)11-23)25-19(26)14-6-5-7-15(10-14)24-20(27)16-8-3-4-9-18(16)22/h3-10H,1-2H3,(H,24,27)(H,25,26)
InChIKeyCPDFPYCPEGCXPZ-UHFFFAOYSA-N
MW409.90 g/mol
LogP5.39
Rot. Bonds4

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

2-chloro-N-[3-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]phenyl]benzamide (PubChem CID 34589296) has the molecular formula C21H16ClN3O2S and a molecular weight of 409.90 g/mol. Its IUPAC name is 2-chloro-N-[3-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]phenyl]benzamide
PubChem CID34589296
Molecular FormulaC21H16ClN3O2S
Molecular Weight409.90 g/mol
Exact Mass409.07
IUPAC Name2-chloro-N-[3-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]phenyl]benzamide
SMILESCc1sc(NC(=O)c2cccc(NC(=O)c3ccccc3Cl)c2)c(C#N)c1C
InChIInChI=1S/C21H16ClN3O2S/c1-12-13(2)28-21(17(12)11-23)25-19(26)14-6-5-7-15(10-14)24-20(27)16-8-3-4-9-18(16)22/h3-10H,1-2H3,(H,24,27)(H,25,26)
InChIKeyCPDFPYCPEGCXPZ-UHFFFAOYSA-N
XLogP5.39
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.90
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-dichloro-N-[3-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]phenyl]benzamide
CID 34589319
1-(3-chlorophenyl)-3-(3-cyano-4,5-dimethylthiophen-2-yl)urea
CID 3347051
(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
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
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(dimethylsulfamoyl)benzamide
CID 17444399
5-chloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-fluorobenzamide
CID 18089620
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3,5-dimethylbenzamide
CID 969407
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-propan-2-ylsulfonylbenzamide
CID 75403159
2-(2-chlorophenyl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide
CID 17173428
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3H-benzimidazole-5-carboxamide
CID 60630447

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[3-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]phenyl]benzamide (CID 34589296) is 2-chloro-N-[3-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]phenyl]benzamide is Cc1sc(NC(=O)c2cccc(NC(=O)c3ccccc3Cl)c2)c(C#N)c1C.
What is the InChIKey of 2-chloro-N-[3-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]phenyl]benzamide?
The InChIKey is CPDFPYCPEGCXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2S/c1-12-13(2)28-21(17(12)11-23)25-19(26)14-6-5-7-15(10-14)24-20(27)16-8-3-4-9-18(16)22/h3-10H,1-2H3,(H,24,27)(H,25,26).
What are the key properties of 2-chloro-N-[3-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]phenyl]benzamide?
2-chloro-N-[3-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]phenyl]benzamide has a molecular weight of 409.90 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]phenyl]benzamide is sourced from PubChem (CID 34589296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).