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

C18H18N2O2S — CID 2790238

IUPACN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2sc3c(c2C#N)CCC(C)C3)cc1
InChIInChI=1S/C18H18N2O2S/c1-11-3-8-14-15(10-19)18(23-16(14)9-11)20-17(21)12-4-6-13(22-2)7-5-12/h4-7,11H,3,8-9H2,1-2H3,(H,20,21)
InChIKeyAKXUHYFOQUFNKB-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)-4-methoxybenzamide

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methoxybenzamide (PubChem CID 2790238) 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)-4-methoxybenzamide.

Molecular Properties

Compound NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methoxybenzamide
PubChem CID2790238
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)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2sc3c(c2C#N)CCC(C)C3)cc1
InChIInChI=1S/C18H18N2O2S/c1-11-3-8-14-15(10-19)18(23-16(14)9-11)20-17(21)12-4-6-13(22-2)7-5-12/h4-7,11H,3,8-9H2,1-2H3,(H,20,21)
InChIKeyAKXUHYFOQUFNKB-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)-4-methoxybenzamide?
The IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methoxybenzamide (CID 2790238) is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methoxybenzamide.
What is the SMILES notation for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methoxybenzamide?
The canonical SMILES for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methoxybenzamide is COc1ccc(C(=O)Nc2sc3c(c2C#N)CCC(C)C3)cc1.
What is the InChIKey of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methoxybenzamide?
The InChIKey is AKXUHYFOQUFNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-11-3-8-14-15(10-19)18(23-16(14)9-11)20-17(21)12-4-6-13(22-2)7-5-12/h4-7,11H,3,8-9H2,1-2H3,(H,20,21).
What are the key properties of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methoxybenzamide?
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-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)-4-methoxybenzamide is sourced from PubChem (CID 2790238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).