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

C27H26F3N3O5S — CID 66891059

IUPACN-(1-benzylpyrrolidin-3-yl)-3-methoxy-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1c(C(=O)NC2CCN(Cc3ccccc3)C2)sc2c1c(=O)n(C)c1ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25N3O3S.C2HF3O2/c1-27-19-11-7-6-10-18(19)22-20(25(27)30)21(31-2)23(32-22)24(29)26-17-12-13-28(15-17)14-16-8-4-3-5-9-16;3-2(4,5)1(6)7/h3-11,17H,12-15H2,1-2H3,(H,26,29);(H,6,7)
InChIKeyBIQSXJZBGRJRPH-UHFFFAOYSA-N
MW561.58 g/mol
LogP4.40
Rot. Bonds5

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

N-(1-benzylpyrrolidin-3-yl)-3-methoxy-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 66891059) has the molecular formula C27H26F3N3O5S and a molecular weight of 561.58 g/mol. Its IUPAC name is N-(1-benzylpyrrolidin-3-yl)-3-methoxy-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(1-benzylpyrrolidin-3-yl)-3-methoxy-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID66891059
Molecular FormulaC27H26F3N3O5S
Molecular Weight561.58 g/mol
Exact Mass561.15
IUPAC NameN-(1-benzylpyrrolidin-3-yl)-3-methoxy-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1c(C(=O)NC2CCN(Cc3ccccc3)C2)sc2c1c(=O)n(C)c1ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25N3O3S.C2HF3O2/c1-27-19-11-7-6-10-18(19)22-20(25(27)30)21(31-2)23(32-22)24(29)26-17-12-13-28(15-17)14-16-8-4-3-5-9-16;3-2(4,5)1(6)7/h3-11,17H,12-15H2,1-2H3,(H,26,29);(H,6,7)
InChIKeyBIQSXJZBGRJRPH-UHFFFAOYSA-N
XLogP4.40
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.58
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
2-(4-ethylpiperazine-1-carbonyl)-3-methoxy-5-methylthieno[3,2-c]quinolin-4-one;2,2,2-trifluoroacetic acid
CID 66892869
N-butyl-5-methyl-3-(2-morpholin-4-ylethoxy)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid
CID 66892596
5-methyl-2-(4-methylpiperazine-1-carbonyl)-3-phenylmethoxythieno[3,2-c]quinolin-4-one;2,2,2-trifluoroacetic acid
CID 66893185
5-methyl-N-[(2-methylphenyl)methyl]-3-(2-morpholin-4-ylethoxy)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid
CID 123734493
N-(1-benzylpyrrolidin-3-yl)-4-methoxyquinoline-3-carboxamide
CID 44533094
5-methyl-4-oxo-N-(oxolan-2-ylmethyl)-3-(pyridin-4-ylmethoxy)thieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid
CID 66893323
N-(1-benzylpyrrolidin-3-yl)-2,5-dimethoxybenzamide
CID 18156341
N-(1-benzylpyrrolidin-3-yl)-4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 55461644
N-[(3R)-1-benzylpyrrolidin-3-yl]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 41232811
N-[(3S)-1-benzylpyrrolidin-3-yl]-2,2-dimethylpropanamide
CID 94785030
3-methoxy-4-oxo-N-(3-propan-2-yloxypropyl)-5-(pyridin-2-ylmethyl)thieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid
CID 66892168

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrrolidin-3-yl)-3-methoxy-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(1-benzylpyrrolidin-3-yl)-3-methoxy-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid (CID 66891059) is N-(1-benzylpyrrolidin-3-yl)-3-methoxy-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(1-benzylpyrrolidin-3-yl)-3-methoxy-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(1-benzylpyrrolidin-3-yl)-3-methoxy-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid is COc1c(C(=O)NC2CCN(Cc3ccccc3)C2)sc2c1c(=O)n(C)c1ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of N-(1-benzylpyrrolidin-3-yl)-3-methoxy-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is BIQSXJZBGRJRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S.C2HF3O2/c1-27-19-11-7-6-10-18(19)22-20(25(27)30)21(31-2)23(32-22)24(29)26-17-12-13-28(15-17)14-16-8-4-3-5-9-16;3-2(4,5)1(6)7/h3-11,17H,12-15H2,1-2H3,(H,26,29);(H,6,7).
What are the key properties of N-(1-benzylpyrrolidin-3-yl)-3-methoxy-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid?
N-(1-benzylpyrrolidin-3-yl)-3-methoxy-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 561.58 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrrolidin-3-yl)-3-methoxy-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66891059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).