N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide

C14H12F6N2OS — CID 3629420

IUPACN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
SMILESCC1CCc2c(sc(NC(=O)C(C(F)(F)F)C(F)(F)F)c2C#N)C1
InChIInChI=1S/C14H12F6N2OS/c1-6-2-3-7-8(5-21)12(24-9(7)4-6)22-11(23)10(13(15,16)17)14(18,19)20/h6,10H,2-4H2,1H3,(H,22,23)
InChIKeyRPWBLWTWWSHPRO-UHFFFAOYSA-N
MW370.32 g/mol
LogP4.42
Rot. Bonds2

About N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide (PubChem CID 3629420) has the molecular formula C14H12F6N2OS and a molecular weight of 370.32 g/mol. Its IUPAC name is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide.

Molecular Properties

Compound NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
PubChem CID3629420
Molecular FormulaC14H12F6N2OS
Molecular Weight370.32 g/mol
Exact Mass370.06
IUPAC NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
SMILESCC1CCc2c(sc(NC(=O)C(C(F)(F)F)C(F)(F)F)c2C#N)C1
InChIInChI=1S/C14H12F6N2OS/c1-6-2-3-7-8(5-21)12(24-9(7)4-6)22-11(23)10(13(15,16)17)14(18,19)20/h6,10H,2-4H2,1H3,(H,22,23)
InChIKeyRPWBLWTWWSHPRO-UHFFFAOYSA-N
XLogP4.42
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide (CID 3629420) is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide.
What is the SMILES notation for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The canonical SMILES for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide is CC1CCc2c(sc(NC(=O)C(C(F)(F)F)C(F)(F)F)c2C#N)C1.
What is the InChIKey of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The InChIKey is RPWBLWTWWSHPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F6N2OS/c1-6-2-3-7-8(5-21)12(24-9(7)4-6)22-11(23)10(13(15,16)17)14(18,19)20/h6,10H,2-4H2,1H3,(H,22,23).
What are the key properties of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide has a molecular weight of 370.32 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 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)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide is sourced from PubChem (CID 3629420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).