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

C17H16N2O2S — CID 689737

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C17H16N2O2S/c1-21-14-8-4-2-7-12(14)16(20)19-17-13(10-18)11-6-3-5-9-15(11)22-17/h2,4,7-8H,3,5-6,9H2,1H3,(H,19,20)
InChIKeyJWEWISPZFGVKEZ-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.76
Rot. Bonds3

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

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methoxybenzamide (PubChem CID 689737) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methoxybenzamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methoxybenzamide
PubChem CID689737
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C17H16N2O2S/c1-21-14-8-4-2-7-12(14)16(20)19-17-13(10-18)11-6-3-5-9-15(11)22-17/h2,4,7-8H,3,5-6,9H2,1H3,(H,19,20)
InChIKeyJWEWISPZFGVKEZ-UHFFFAOYSA-N
XLogP3.76
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methoxybenzamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methoxybenzamide (CID 689737) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methoxybenzamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methoxybenzamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methoxybenzamide is COc1ccccc1C(=O)Nc1sc2c(c1C#N)CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methoxybenzamide?
The InChIKey is JWEWISPZFGVKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-21-14-8-4-2-7-12(14)16(20)19-17-13(10-18)11-6-3-5-9-15(11)22-17/h2,4,7-8H,3,5-6,9H2,1H3,(H,19,20).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methoxybenzamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methoxybenzamide has a molecular weight of 312.39 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methoxybenzamide is sourced from PubChem (CID 689737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).