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

C19H20N2O2S — CID 2989095

IUPACN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)Nc2sc3c(c2C#N)CCC(C)C3)c1
InChIInChI=1S/C19H20N2O2S/c1-3-23-14-6-4-5-13(10-14)18(22)21-19-16(11-20)15-8-7-12(2)9-17(15)24-19/h4-6,10,12H,3,7-9H2,1-2H3,(H,21,22)
InChIKeyFOSQTTZDBJNBHI-UHFFFAOYSA-N
MW340.45 g/mol
LogP4.40
Rot. Bonds4

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

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-ethoxybenzamide (PubChem CID 2989095) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-ethoxybenzamide.

Molecular Properties

Compound NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-ethoxybenzamide
PubChem CID2989095
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)Nc2sc3c(c2C#N)CCC(C)C3)c1
InChIInChI=1S/C19H20N2O2S/c1-3-23-14-6-4-5-13(10-14)18(22)21-19-16(11-20)15-8-7-12(2)9-17(15)24-19/h4-6,10,12H,3,7-9H2,1-2H3,(H,21,22)
InChIKeyFOSQTTZDBJNBHI-UHFFFAOYSA-N
XLogP4.40
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,4,5-triethoxybenzamide
CID 2791766
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(trifluoromethyl)benzamide
CID 2321006
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-ethoxy-3-nitrobenzamide
CID 40633818
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,5-dimethoxybenzamide
CID 3461726
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-phenylmethoxybenzamide
CID 2198579
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 3334953
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5-dimethylbenzamide
CID 969406
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5-dimethylbenzamide
CID 969405
3-(benzylsulfamoyl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
CID 4035348
3-chloro-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide
CID 960928
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-ethoxybenzamide
CID 2970676
(E)-2-cyano-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 6257074

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-ethoxybenzamide?
The IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-ethoxybenzamide (CID 2989095) is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-ethoxybenzamide.
What is the SMILES notation for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-ethoxybenzamide?
The canonical SMILES for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-ethoxybenzamide is CCOc1cccc(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-ethoxybenzamide?
The InChIKey is FOSQTTZDBJNBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-3-23-14-6-4-5-13(10-14)18(22)21-19-16(11-20)15-8-7-12(2)9-17(15)24-19/h4-6,10,12H,3,7-9H2,1-2H3,(H,21,22).
What are the key properties of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-ethoxybenzamide?
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-ethoxybenzamide has a molecular weight of 340.45 g/mol, XLogP of 4.40, 4 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-ethoxybenzamide is sourced from PubChem (CID 2989095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).