N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methyl-1-benzofuran-2-carboxamide

C17H14N2O2S — CID 1246228

IUPACN-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1sc(NC(=O)c2oc3ccccc3c2C)c(C#N)c1C
InChIInChI=1S/C17H14N2O2S/c1-9-11(3)22-17(13(9)8-18)19-16(20)15-10(2)12-6-4-5-7-14(12)21-15/h4-7H,1-3H3,(H,19,20)
InChIKeyBLHMXMCZHREJOF-UHFFFAOYSA-N
MW310.38 g/mol
LogP4.54
Rot. Bonds2

About N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methyl-1-benzofuran-2-carboxamide

N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 1246228) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methyl-1-benzofuran-2-carboxamide
PubChem CID1246228
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1sc(NC(=O)c2oc3ccccc3c2C)c(C#N)c1C
InChIInChI=1S/C17H14N2O2S/c1-9-11(3)22-17(13(9)8-18)19-16(20)15-10(2)12-6-4-5-7-14(12)21-15/h4-7H,1-3H3,(H,19,20)
InChIKeyBLHMXMCZHREJOF-UHFFFAOYSA-N
XLogP4.54
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methyl-1-benzofuran-2-carboxamide (CID 1246228) is N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methyl-1-benzofuran-2-carboxamide is Cc1sc(NC(=O)c2oc3ccccc3c2C)c(C#N)c1C.
What is the InChIKey of N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is BLHMXMCZHREJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S/c1-9-11(3)22-17(13(9)8-18)19-16(20)15-10(2)12-6-4-5-7-14(12)21-15/h4-7H,1-3H3,(H,19,20).
What are the key properties of N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methyl-1-benzofuran-2-carboxamide?
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 310.38 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 1246228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).