3-methoxy-N,5-dimethyl-N-(1-methylpyrrolidin-3-yl)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid

C22H24F3N3O5S — CID 66892790

IUPAC3-methoxy-N,5-dimethyl-N-(1-methylpyrrolidin-3-yl)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1c(C(=O)N(C)C2CCN(C)C2)sc2c1c(=O)n(C)c1ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N3O3S.C2HF3O2/c1-21-10-9-12(11-21)22(2)20(25)18-16(26-4)15-17(27-18)13-7-5-6-8-14(13)23(3)19(15)24;3-2(4,5)1(6)7/h5-8,12H,9-11H2,1-4H3;(H,6,7)
InChIKeyPKJJOUFEJLDYSM-UHFFFAOYSA-N
MW499.51 g/mol
LogP3.17
Rot. Bonds3

About 3-methoxy-N,5-dimethyl-N-(1-methylpyrrolidin-3-yl)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid

3-methoxy-N,5-dimethyl-N-(1-methylpyrrolidin-3-yl)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 66892790) has the molecular formula C22H24F3N3O5S and a molecular weight of 499.51 g/mol. Its IUPAC name is 3-methoxy-N,5-dimethyl-N-(1-methylpyrrolidin-3-yl)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-methoxy-N,5-dimethyl-N-(1-methylpyrrolidin-3-yl)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID66892790
Molecular FormulaC22H24F3N3O5S
Molecular Weight499.51 g/mol
Exact Mass499.14
IUPAC Name3-methoxy-N,5-dimethyl-N-(1-methylpyrrolidin-3-yl)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1c(C(=O)N(C)C2CCN(C)C2)sc2c1c(=O)n(C)c1ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N3O3S.C2HF3O2/c1-21-10-9-12(11-21)22(2)20(25)18-16(26-4)15-17(27-18)13-7-5-6-8-14(13)23(3)19(15)24;3-2(4,5)1(6)7/h5-8,12H,9-11H2,1-4H3;(H,6,7)
InChIKeyPKJJOUFEJLDYSM-UHFFFAOYSA-N
XLogP3.17
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.51
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N,5-dimethyl-N-(1-methylpyrrolidin-3-yl)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-methoxy-N,5-dimethyl-N-(1-methylpyrrolidin-3-yl)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid (CID 66892790) is 3-methoxy-N,5-dimethyl-N-(1-methylpyrrolidin-3-yl)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-methoxy-N,5-dimethyl-N-(1-methylpyrrolidin-3-yl)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-methoxy-N,5-dimethyl-N-(1-methylpyrrolidin-3-yl)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid is COc1c(C(=O)N(C)C2CCN(C)C2)sc2c1c(=O)n(C)c1ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 3-methoxy-N,5-dimethyl-N-(1-methylpyrrolidin-3-yl)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PKJJOUFEJLDYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S.C2HF3O2/c1-21-10-9-12(11-21)22(2)20(25)18-16(26-4)15-17(27-18)13-7-5-6-8-14(13)23(3)19(15)24;3-2(4,5)1(6)7/h5-8,12H,9-11H2,1-4H3;(H,6,7).
What are the key properties of 3-methoxy-N,5-dimethyl-N-(1-methylpyrrolidin-3-yl)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid?
3-methoxy-N,5-dimethyl-N-(1-methylpyrrolidin-3-yl)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 499.51 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N,5-dimethyl-N-(1-methylpyrrolidin-3-yl)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66892790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).