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

C20H21N3O2S — CID 45128244

IUPACN'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2-phenylethyl)oxamide
SMILESCC1CCc2c(sc(NC(=O)C(=O)NCCc3ccccc3)c2C#N)C1
InChIInChI=1S/C20H21N3O2S/c1-13-7-8-15-16(12-21)20(26-17(15)11-13)23-19(25)18(24)22-10-9-14-5-3-2-4-6-14/h2-6,13H,7-11H2,1H3,(H,22,24)(H,23,25)
InChIKeyRGTSJWZVNRNYRA-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.04
Rot. Bonds4

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

N'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2-phenylethyl)oxamide (PubChem CID 45128244) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is N'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2-phenylethyl)oxamide.

Molecular Properties

Compound NameN'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2-phenylethyl)oxamide
PubChem CID45128244
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC NameN'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2-phenylethyl)oxamide
SMILESCC1CCc2c(sc(NC(=O)C(=O)NCCc3ccccc3)c2C#N)C1
InChIInChI=1S/C20H21N3O2S/c1-13-7-8-15-16(12-21)20(26-17(15)11-13)23-19(25)18(24)22-10-9-14-5-3-2-4-6-14/h2-6,13H,7-11H2,1H3,(H,22,24)(H,23,25)
InChIKeyRGTSJWZVNRNYRA-UHFFFAOYSA-N
XLogP3.04
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2-phenylethyl)oxamide 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-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-phenylpropanamide
CID 903123
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-phenylbutanamide
CID 3450918
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-diphenylpropanamide
CID 2399681
2-[benzyl(methyl)amino]-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 8901434
2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid
CID 856250
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-diphenylacetamide
CID 40591216
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-phenylsulfanylacetamide
CID 730376
benzyl-[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethylazanium
CID 8541756
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-diphenylpropanamide
CID 2234711
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-phenylmethoxybenzamide
CID 2198579
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 2576820
4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 745671

Frequently Asked Questions

What is the IUPAC name of N'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2-phenylethyl)oxamide?
The IUPAC name of N'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2-phenylethyl)oxamide (CID 45128244) is N'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2-phenylethyl)oxamide.
What is the SMILES notation for N'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2-phenylethyl)oxamide?
The canonical SMILES for N'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2-phenylethyl)oxamide is CC1CCc2c(sc(NC(=O)C(=O)NCCc3ccccc3)c2C#N)C1.
What is the InChIKey of N'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2-phenylethyl)oxamide?
The InChIKey is RGTSJWZVNRNYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-13-7-8-15-16(12-21)20(26-17(15)11-13)23-19(25)18(24)22-10-9-14-5-3-2-4-6-14/h2-6,13H,7-11H2,1H3,(H,22,24)(H,23,25).
What are the key properties of N'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2-phenylethyl)oxamide?
N'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2-phenylethyl)oxamide has a molecular weight of 367.47 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 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)-N-(2-phenylethyl)oxamide is sourced from PubChem (CID 45128244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).