6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide

C24H21F3N2O4S — CID 22422328

IUPAC6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1cc2c(cc1OC)C(C(=O)Nc1ccc(C(F)(F)F)cc1)C(c1cccs1)N(C)C2=O
InChIInChI=1S/C24H21F3N2O4S/c1-29-21(19-5-4-10-34-19)20(15-11-17(32-2)18(33-3)12-16(15)23(29)31)22(30)28-14-8-6-13(7-9-14)24(25,26)27/h4-12,20-21H,1-3H3,(H,28,30)
InChIKeyWLNZUGVWJGXLIY-UHFFFAOYSA-N
MW490.50 g/mol
LogP5.33
Rot. Bonds5

About 6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide

6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 22422328) has the molecular formula C24H21F3N2O4S and a molecular weight of 490.50 g/mol. Its IUPAC name is 6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID22422328
Molecular FormulaC24H21F3N2O4S
Molecular Weight490.50 g/mol
Exact Mass490.12
IUPAC Name6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1cc2c(cc1OC)C(C(=O)Nc1ccc(C(F)(F)F)cc1)C(c1cccs1)N(C)C2=O
InChIInChI=1S/C24H21F3N2O4S/c1-29-21(19-5-4-10-34-19)20(15-11-17(32-2)18(33-3)12-16(15)23(29)31)22(30)28-14-8-6-13(7-9-14)24(25,26)27/h4-12,20-21H,1-3H3,(H,28,30)
InChIKeyWLNZUGVWJGXLIY-UHFFFAOYSA-N
XLogP5.33
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.50
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide (CID 22422328) is 6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide is COc1cc2c(cc1OC)C(C(=O)Nc1ccc(C(F)(F)F)cc1)C(c1cccs1)N(C)C2=O.
What is the InChIKey of 6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is WLNZUGVWJGXLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O4S/c1-29-21(19-5-4-10-34-19)20(15-11-17(32-2)18(33-3)12-16(15)23(29)31)22(30)28-14-8-6-13(7-9-14)24(25,26)27/h4-12,20-21H,1-3H3,(H,28,30).
What are the key properties of 6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?
6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 490.50 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 22422328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).