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

C21H18N2O3S — CID 1225462

IUPACN-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2sc(C)c(-c3ccccc3)c2C#N)cc1OC
InChIInChI=1S/C21H18N2O3S/c1-13-19(14-7-5-4-6-8-14)16(12-22)21(27-13)23-20(24)15-9-10-17(25-2)18(11-15)26-3/h4-11H,1-3H3,(H,23,24)
InChIKeyVUKFAPIFMOODCN-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.86
Rot. Bonds5

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

N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-3,4-dimethoxybenzamide (PubChem CID 1225462) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-3,4-dimethoxybenzamide
PubChem CID1225462
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC NameN-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2sc(C)c(-c3ccccc3)c2C#N)cc1OC
InChIInChI=1S/C21H18N2O3S/c1-13-19(14-7-5-4-6-8-14)16(12-22)21(27-13)23-20(24)15-9-10-17(25-2)18(11-15)26-3/h4-11H,1-3H3,(H,23,24)
InChIKeyVUKFAPIFMOODCN-UHFFFAOYSA-N
XLogP4.86
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-3,4-dimethoxybenzamide?
The IUPAC name of N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-3,4-dimethoxybenzamide (CID 1225462) is N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-3,4-dimethoxybenzamide.
What is the SMILES notation for N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-3,4-dimethoxybenzamide?
The canonical SMILES for N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2sc(C)c(-c3ccccc3)c2C#N)cc1OC.
What is the InChIKey of N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-3,4-dimethoxybenzamide?
The InChIKey is VUKFAPIFMOODCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-13-19(14-7-5-4-6-8-14)16(12-22)21(27-13)23-20(24)15-9-10-17(25-2)18(11-15)26-3/h4-11H,1-3H3,(H,23,24).
What are the key properties of N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-3,4-dimethoxybenzamide?
N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-3,4-dimethoxybenzamide has a molecular weight of 378.45 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-3,4-dimethoxybenzamide is sourced from PubChem (CID 1225462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).