N-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-phenoxybenzamide

C23H20N2O2S — CID 7090561

IUPACN-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-phenoxybenzamide
SMILESC[C@H]1CCc2sc(NC(=O)c3ccc(Oc4ccccc4)cc3)c(C#N)c2C1
InChIInChI=1S/C23H20N2O2S/c1-15-7-12-21-19(13-15)20(14-24)23(28-21)25-22(26)16-8-10-18(11-9-16)27-17-5-3-2-4-6-17/h2-6,8-11,15H,7,12-13H2,1H3,(H,25,26)/t15-/m0/s1
InChIKeyFRSSLBAWTIXZQW-HNNXBMFYSA-N
MW388.49 g/mol
LogP5.79
Rot. Bonds4

About N-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-phenoxybenzamide

N-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-phenoxybenzamide (PubChem CID 7090561) has the molecular formula C23H20N2O2S and a molecular weight of 388.49 g/mol. Its IUPAC name is N-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-phenoxybenzamide.

Molecular Properties

Compound NameN-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-phenoxybenzamide
PubChem CID7090561
Molecular FormulaC23H20N2O2S
Molecular Weight388.49 g/mol
Exact Mass388.12
IUPAC NameN-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-phenoxybenzamide
SMILESC[C@H]1CCc2sc(NC(=O)c3ccc(Oc4ccccc4)cc3)c(C#N)c2C1
InChIInChI=1S/C23H20N2O2S/c1-15-7-12-21-19(13-15)20(14-24)23(28-21)25-22(26)16-8-10-18(11-9-16)27-17-5-3-2-4-6-17/h2-6,8-11,15H,7,12-13H2,1H3,(H,25,26)/t15-/m0/s1
InChIKeyFRSSLBAWTIXZQW-HNNXBMFYSA-N
XLogP5.79
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 ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-phenoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-phenoxybenzamide
CID 7090560
N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide
CID 7090529
4-butoxy-N-(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
CID 4595204
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-phenylmethoxybenzamide
CID 2198579
2-chloro-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 7090544
2-benzyl-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-phenylpropanamide
CID 51389710
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-phenoxybenzoate
CID 2127326
(6R)-N,6-dimethyl-2-[(4-phenoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474928
4-[bis(2-methoxyethyl)sulfamoyl]-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 27603444
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-ethoxybenzamide
CID 2989095
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylsulfanylbenzamide
CID 7266954
N-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide
CID 899066

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-phenoxybenzamide?
The IUPAC name of N-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-phenoxybenzamide (CID 7090561) is N-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-phenoxybenzamide.
What is the SMILES notation for N-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-phenoxybenzamide?
The canonical SMILES for N-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-phenoxybenzamide is C[C@H]1CCc2sc(NC(=O)c3ccc(Oc4ccccc4)cc3)c(C#N)c2C1.
What is the InChIKey of N-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-phenoxybenzamide?
The InChIKey is FRSSLBAWTIXZQW-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H20N2O2S/c1-15-7-12-21-19(13-15)20(14-24)23(28-21)25-22(26)16-8-10-18(11-9-16)27-17-5-3-2-4-6-17/h2-6,8-11,15H,7,12-13H2,1H3,(H,25,26)/t15-/m0/s1.
What are the key properties of N-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-phenoxybenzamide?
N-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-phenoxybenzamide has a molecular weight of 388.49 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-phenoxybenzamide is sourced from PubChem (CID 7090561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).