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

C23H20N2O2S — CID 23889098

IUPACN-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2sc3c(c2C#N)CCC(c2ccccc2)C3)c1
InChIInChI=1S/C23H20N2O2S/c1-27-18-9-5-8-17(12-18)22(26)25-23-20(14-24)19-11-10-16(13-21(19)28-23)15-6-3-2-4-7-15/h2-9,12,16H,10-11,13H2,1H3,(H,25,26)
InChIKeyMTPKPRVWAFKOTN-UHFFFAOYSA-N
MW388.49 g/mol
LogP5.15
Rot. Bonds4

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

N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methoxybenzamide (PubChem CID 23889098) has the molecular formula C23H20N2O2S and a molecular weight of 388.49 g/mol. Its IUPAC name is N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methoxybenzamide.

Molecular Properties

Compound NameN-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methoxybenzamide
PubChem CID23889098
Molecular FormulaC23H20N2O2S
Molecular Weight388.49 g/mol
Exact Mass388.12
IUPAC NameN-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2sc3c(c2C#N)CCC(c2ccccc2)C3)c1
InChIInChI=1S/C23H20N2O2S/c1-27-18-9-5-8-17(12-18)22(26)25-23-20(14-24)19-11-10-16(13-21(19)28-23)15-6-3-2-4-7-15/h2-9,12,16H,10-11,13H2,1H3,(H,25,26)
InChIKeyMTPKPRVWAFKOTN-UHFFFAOYSA-N
XLogP5.15
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.49
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methoxybenzamide
CID 18909764
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-methoxybenzamide
CID 962467
2-chloro-N-[(6R)-3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 95970180
(1R,6S)-6-[[(6S)-3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 98337359
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-ethoxybenzamide
CID 2989095
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,5-dimethoxybenzamide
CID 3461726
N-[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 18911381
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[(3-methoxyphenoxy)methyl]benzamide
CID 4867850
N-[3-[1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 18911414
N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]butanamide
CID 53293858
N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 41139790
2-(4-aminophenyl)sulfanyl-N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
CID 22782159

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methoxybenzamide?
The IUPAC name of N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methoxybenzamide (CID 23889098) is N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methoxybenzamide.
What is the SMILES notation for N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methoxybenzamide?
The canonical SMILES for N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methoxybenzamide is COc1cccc(C(=O)Nc2sc3c(c2C#N)CCC(c2ccccc2)C3)c1.
What is the InChIKey of N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methoxybenzamide?
The InChIKey is MTPKPRVWAFKOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2S/c1-27-18-9-5-8-17(12-18)22(26)25-23-20(14-24)19-11-10-16(13-21(19)28-23)15-6-3-2-4-7-15/h2-9,12,16H,10-11,13H2,1H3,(H,25,26).
What are the key properties of N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methoxybenzamide?
N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methoxybenzamide has a molecular weight of 388.49 g/mol, XLogP of 5.15, 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-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methoxybenzamide is sourced from PubChem (CID 23889098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).