N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methoxybenzamide

C18H18N2O2S — CID 2790244

IUPACN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2sc3c(c2C#N)CCC(C)C3)c1
InChIInChI=1S/C18H18N2O2S/c1-11-6-7-14-15(10-19)18(23-16(14)8-11)20-17(21)12-4-3-5-13(9-12)22-2/h3-5,9,11H,6-8H2,1-2H3,(H,20,21)
InChIKeyAQLBHZRMIYLLJF-UHFFFAOYSA-N
MW326.42 g/mol
LogP4.01
Rot. Bonds3

About N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methoxybenzamide

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methoxybenzamide (PubChem CID 2790244) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methoxybenzamide.

Molecular Properties

Compound NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methoxybenzamide
PubChem CID2790244
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2sc3c(c2C#N)CCC(C)C3)c1
InChIInChI=1S/C18H18N2O2S/c1-11-6-7-14-15(10-19)18(23-16(14)8-11)20-17(21)12-4-3-5-13(9-12)22-2/h3-5,9,11H,6-8H2,1-2H3,(H,20,21)
InChIKeyAQLBHZRMIYLLJF-UHFFFAOYSA-N
XLogP4.01
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methoxybenzamide?
The IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methoxybenzamide (CID 2790244) is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methoxybenzamide.
What is the SMILES notation for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methoxybenzamide?
The canonical SMILES for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methoxybenzamide is COc1cccc(C(=O)Nc2sc3c(c2C#N)CCC(C)C3)c1.
What is the InChIKey of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methoxybenzamide?
The InChIKey is AQLBHZRMIYLLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-11-6-7-14-15(10-19)18(23-16(14)8-11)20-17(21)12-4-3-5-13(9-12)22-2/h3-5,9,11H,6-8H2,1-2H3,(H,20,21).
What are the key properties of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methoxybenzamide?
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methoxybenzamide has a molecular weight of 326.42 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methoxybenzamide is sourced from PubChem (CID 2790244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).