3-(difluoromethylsulfanyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)thiophene-2-carboxamide

C15H13F3N2OS2 — CID 120881386

IUPAC3-(difluoromethylsulfanyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)thiophene-2-carboxamide
SMILESO=C(Nc1ccc2c(c1F)CCNC2)c1sccc1SC(F)F
InChIInChI=1S/C15H13F3N2OS2/c16-12-9-3-5-19-7-8(9)1-2-10(12)20-14(21)13-11(4-6-22-13)23-15(17)18/h1-2,4,6,15,19H,3,5,7H2,(H,20,21)
InChIKeyLMXQERBYUXGZBD-UHFFFAOYSA-N
MW358.41 g/mol
LogP4.10
Rot. Bonds4

About 3-(difluoromethylsulfanyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)thiophene-2-carboxamide

3-(difluoromethylsulfanyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)thiophene-2-carboxamide (PubChem CID 120881386) has the molecular formula C15H13F3N2OS2 and a molecular weight of 358.41 g/mol. Its IUPAC name is 3-(difluoromethylsulfanyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(difluoromethylsulfanyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)thiophene-2-carboxamide
PubChem CID120881386
Molecular FormulaC15H13F3N2OS2
Molecular Weight358.41 g/mol
Exact Mass358.04
IUPAC Name3-(difluoromethylsulfanyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)thiophene-2-carboxamide
SMILESO=C(Nc1ccc2c(c1F)CCNC2)c1sccc1SC(F)F
InChIInChI=1S/C15H13F3N2OS2/c16-12-9-3-5-19-7-8(9)1-2-10(12)20-14(21)13-11(4-6-22-13)23-15(17)18/h1-2,4,6,15,19H,3,5,7H2,(H,20,21)
InChIKeyLMXQERBYUXGZBD-UHFFFAOYSA-N
XLogP4.10
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(difluoromethylsulfanyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)thiophene-2-carboxamide with MolForge

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Related Compounds

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-methylsulfanylthiophene-2-carboxamide
CID 120883730
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 120883212
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-propan-2-ylbenzamide
CID 120881766
4-acetyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)thiophene-2-carboxamide
CID 120884122
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-methoxy-5-methylthiophene-2-carboxamide;hydrochloride
CID 120881581
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-methylcyclopropane-1-carboxamide
CID 120881068
(2R)-2-(dimethylamino)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-methylbutanamide
CID 120880934
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)adamantane-1-carboxamide;hydrochloride
CID 120883197
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,4-dimethylbenzamide
CID 120883840
3,5-diacetamido-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
CID 120881524
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,2,5-thiadiazole-3-carboxamide;hydrochloride
CID 120883747
4-(difluoromethylsulfonylmethyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride
CID 120881033

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethylsulfanyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)thiophene-2-carboxamide?
The IUPAC name of 3-(difluoromethylsulfanyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)thiophene-2-carboxamide (CID 120881386) is 3-(difluoromethylsulfanyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)thiophene-2-carboxamide.
What is the SMILES notation for 3-(difluoromethylsulfanyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)thiophene-2-carboxamide?
The canonical SMILES for 3-(difluoromethylsulfanyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)thiophene-2-carboxamide is O=C(Nc1ccc2c(c1F)CCNC2)c1sccc1SC(F)F.
What is the InChIKey of 3-(difluoromethylsulfanyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)thiophene-2-carboxamide?
The InChIKey is LMXQERBYUXGZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2OS2/c16-12-9-3-5-19-7-8(9)1-2-10(12)20-14(21)13-11(4-6-22-13)23-15(17)18/h1-2,4,6,15,19H,3,5,7H2,(H,20,21).
What are the key properties of 3-(difluoromethylsulfanyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)thiophene-2-carboxamide?
3-(difluoromethylsulfanyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)thiophene-2-carboxamide has a molecular weight of 358.41 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethylsulfanyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)thiophene-2-carboxamide is sourced from PubChem (CID 120881386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).