3-ethylsulfanyl-4-methyl-N-[2-(methylamino)-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-4,5-dihydro-1-benzothiophene-2-carboxamide

C21H20F6N2OS2 — CID 145150604

IUPAC3-ethylsulfanyl-4-methyl-N-[2-(methylamino)-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-4,5-dihydro-1-benzothiophene-2-carboxamide
SMILESCCSc1c(C(=O)Nc2cc(C(F)(F)F)ccc2NC)sc2c1C(C)CC(C(F)(F)F)=C2
InChIInChI=1S/C21H20F6N2OS2/c1-4-31-17-16-10(2)7-12(21(25,26)27)9-15(16)32-18(17)19(30)29-14-8-11(20(22,23)24)5-6-13(14)28-3/h5-6,8-10,28H,4,7H2,1-3H3,(H,29,30)
InChIKeyKZMANHJWQYHWEZ-UHFFFAOYSA-N
MW494.53 g/mol
LogP7.63
Rot. Bonds5

About 3-ethylsulfanyl-4-methyl-N-[2-(methylamino)-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-4,5-dihydro-1-benzothiophene-2-carboxamide

3-ethylsulfanyl-4-methyl-N-[2-(methylamino)-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-4,5-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 145150604) has the molecular formula C21H20F6N2OS2 and a molecular weight of 494.53 g/mol. Its IUPAC name is 3-ethylsulfanyl-4-methyl-N-[2-(methylamino)-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-4,5-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-ethylsulfanyl-4-methyl-N-[2-(methylamino)-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-4,5-dihydro-1-benzothiophene-2-carboxamide
PubChem CID145150604
Molecular FormulaC21H20F6N2OS2
Molecular Weight494.53 g/mol
Exact Mass494.09
IUPAC Name3-ethylsulfanyl-4-methyl-N-[2-(methylamino)-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-4,5-dihydro-1-benzothiophene-2-carboxamide
SMILESCCSc1c(C(=O)Nc2cc(C(F)(F)F)ccc2NC)sc2c1C(C)CC(C(F)(F)F)=C2
InChIInChI=1S/C21H20F6N2OS2/c1-4-31-17-16-10(2)7-12(21(25,26)27)9-15(16)32-18(17)19(30)29-14-8-11(20(22,23)24)5-6-13(14)28-3/h5-6,8-10,28H,4,7H2,1-3H3,(H,29,30)
InChIKeyKZMANHJWQYHWEZ-UHFFFAOYSA-N
XLogP7.63
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.53
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-ethylsulfanyl-4-methyl-N-[2-(methylamino)-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-4,5-dihydro-1-benzothiophene-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-4-methyl-N-[2-(methylamino)-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-4,5-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-ethylsulfanyl-4-methyl-N-[2-(methylamino)-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-4,5-dihydro-1-benzothiophene-2-carboxamide (CID 145150604) is 3-ethylsulfanyl-4-methyl-N-[2-(methylamino)-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-4,5-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-ethylsulfanyl-4-methyl-N-[2-(methylamino)-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-4,5-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-ethylsulfanyl-4-methyl-N-[2-(methylamino)-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-4,5-dihydro-1-benzothiophene-2-carboxamide is CCSc1c(C(=O)Nc2cc(C(F)(F)F)ccc2NC)sc2c1C(C)CC(C(F)(F)F)=C2.
What is the InChIKey of 3-ethylsulfanyl-4-methyl-N-[2-(methylamino)-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-4,5-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is KZMANHJWQYHWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F6N2OS2/c1-4-31-17-16-10(2)7-12(21(25,26)27)9-15(16)32-18(17)19(30)29-14-8-11(20(22,23)24)5-6-13(14)28-3/h5-6,8-10,28H,4,7H2,1-3H3,(H,29,30).
What are the key properties of 3-ethylsulfanyl-4-methyl-N-[2-(methylamino)-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-4,5-dihydro-1-benzothiophene-2-carboxamide?
3-ethylsulfanyl-4-methyl-N-[2-(methylamino)-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-4,5-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 494.53 g/mol, XLogP of 7.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-4-methyl-N-[2-(methylamino)-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-4,5-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 145150604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).