N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-3-methylbenzamide

C20H16N2OS — CID 1225299

IUPACN-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2sc(C)c(-c3ccccc3)c2C#N)c1
InChIInChI=1S/C20H16N2OS/c1-13-7-6-10-16(11-13)19(23)22-20-17(12-21)18(14(2)24-20)15-8-4-3-5-9-15/h3-11H,1-2H3,(H,22,23)
InChIKeyCFHXXCRMMPDTPB-UHFFFAOYSA-N
MW332.43 g/mol
LogP5.16
Rot. Bonds3

About N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-3-methylbenzamide

N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-3-methylbenzamide (PubChem CID 1225299) has the molecular formula C20H16N2OS and a molecular weight of 332.43 g/mol. Its IUPAC name is N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-3-methylbenzamide.

Molecular Properties

Compound NameN-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-3-methylbenzamide
PubChem CID1225299
Molecular FormulaC20H16N2OS
Molecular Weight332.43 g/mol
Exact Mass332.10
IUPAC NameN-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2sc(C)c(-c3ccccc3)c2C#N)c1
InChIInChI=1S/C20H16N2OS/c1-13-7-6-10-16(11-13)19(23)22-20-17(12-21)18(14(2)24-20)15-8-4-3-5-9-15/h3-11H,1-2H3,(H,22,23)
InChIKeyCFHXXCRMMPDTPB-UHFFFAOYSA-N
XLogP5.16
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.43
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-3-methylbenzamide?
The IUPAC name of N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-3-methylbenzamide (CID 1225299) is N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-3-methylbenzamide.
What is the SMILES notation for N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-3-methylbenzamide?
The canonical SMILES for N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-3-methylbenzamide is Cc1cccc(C(=O)Nc2sc(C)c(-c3ccccc3)c2C#N)c1.
What is the InChIKey of N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-3-methylbenzamide?
The InChIKey is CFHXXCRMMPDTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2OS/c1-13-7-6-10-16(11-13)19(23)22-20-17(12-21)18(14(2)24-20)15-8-4-3-5-9-15/h3-11H,1-2H3,(H,22,23).
What are the key properties of N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-3-methylbenzamide?
N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-3-methylbenzamide has a molecular weight of 332.43 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-3-methylbenzamide is sourced from PubChem (CID 1225299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).