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

C15H11F9N2OS — CID 40738580

IUPACN-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2,3,3,4,4,5,5,5-nonafluoropentanamide
SMILESC[C@@H]1CCc2c(sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2C#N)C1
InChIInChI=1S/C15H11F9N2OS/c1-6-2-3-7-8(5-25)10(28-9(7)4-6)26-11(27)12(16,17)13(18,19)14(20,21)15(22,23)24/h6H,2-4H2,1H3,(H,26,27)/t6-/m1/s1
InChIKeyYPWJUYSPRHECOD-ZCFIWIBFSA-N
MW438.32 g/mol
LogP5.15
Rot. Bonds4

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

N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2,3,3,4,4,5,5,5-nonafluoropentanamide (PubChem CID 40738580) has the molecular formula C15H11F9N2OS and a molecular weight of 438.32 g/mol. Its IUPAC name is N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2,3,3,4,4,5,5,5-nonafluoropentanamide.

Molecular Properties

Compound NameN-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2,3,3,4,4,5,5,5-nonafluoropentanamide
PubChem CID40738580
Molecular FormulaC15H11F9N2OS
Molecular Weight438.32 g/mol
Exact Mass438.04
IUPAC NameN-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2,3,3,4,4,5,5,5-nonafluoropentanamide
SMILESC[C@@H]1CCc2c(sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2C#N)C1
InChIInChI=1S/C15H11F9N2OS/c1-6-2-3-7-8(5-25)10(28-9(7)4-6)26-11(27)12(16,17)13(18,19)14(20,21)15(22,23)24/h6H,2-4H2,1H3,(H,26,27)/t6-/m1/s1
InChIKeyYPWJUYSPRHECOD-ZCFIWIBFSA-N
XLogP5.15
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.32
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2,3,3,4,4,5,5,5-nonafluoropentanamide 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-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,2,3,3,4,4,5,5,5-nonafluoropentanamide
CID 4167781
2-amino-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpropanamide
CID 61266643
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 673484
2-amino-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpentanamide
CID 61258227
1-amino-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclopropane-1-carboxamide
CID 65465141
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-diphenylpropanamide
CID 2234711
N-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2,2-dimethylpropanamide
CID 954643
2,2,2-trichloro-N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]acetamide
CID 40640709
(2R)-2-amino-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 54996206
4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 745671
(1R,2S,3R,4R)-3-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98152210
(1R,2R,3S,4R)-3-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124717922

Frequently Asked Questions

What is the IUPAC name of N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2,3,3,4,4,5,5,5-nonafluoropentanamide?
The IUPAC name of N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2,3,3,4,4,5,5,5-nonafluoropentanamide (CID 40738580) is N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2,3,3,4,4,5,5,5-nonafluoropentanamide.
What is the SMILES notation for N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2,3,3,4,4,5,5,5-nonafluoropentanamide?
The canonical SMILES for N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2,3,3,4,4,5,5,5-nonafluoropentanamide is C[C@@H]1CCc2c(sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2C#N)C1.
What is the InChIKey of N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2,3,3,4,4,5,5,5-nonafluoropentanamide?
The InChIKey is YPWJUYSPRHECOD-ZCFIWIBFSA-N. The full InChI is InChI=1S/C15H11F9N2OS/c1-6-2-3-7-8(5-25)10(28-9(7)4-6)26-11(27)12(16,17)13(18,19)14(20,21)15(22,23)24/h6H,2-4H2,1H3,(H,26,27)/t6-/m1/s1.
What are the key properties of N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2,3,3,4,4,5,5,5-nonafluoropentanamide?
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2,3,3,4,4,5,5,5-nonafluoropentanamide has a molecular weight of 438.32 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2,3,3,4,4,5,5,5-nonafluoropentanamide is sourced from PubChem (CID 40738580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).