5-methyl-N-[(2-methylphenyl)methyl]-3-(2-morpholin-4-ylethoxy)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid

C29H30F3N3O6S — CID 123734493

IUPAC5-methyl-N-[(2-methylphenyl)methyl]-3-(2-morpholin-4-ylethoxy)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1CNC(=O)c1sc2c(c1OCCN1CCOCC1)c(=O)n(C)c1ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29N3O4S.C2HF3O2/c1-18-7-3-4-8-19(18)17-28-26(31)25-23(34-16-13-30-11-14-33-15-12-30)22-24(35-25)20-9-5-6-10-21(20)29(2)27(22)32;3-2(4,5)1(6)7/h3-10H,11-17H2,1-2H3,(H,28,31);(H,6,7)
InChIKeyZBHMXOVMUULQRJ-UHFFFAOYSA-N
MW605.64 g/mol
LogP4.34
Rot. Bonds7

About 5-methyl-N-[(2-methylphenyl)methyl]-3-(2-morpholin-4-ylethoxy)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid

5-methyl-N-[(2-methylphenyl)methyl]-3-(2-morpholin-4-ylethoxy)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 123734493) has the molecular formula C29H30F3N3O6S and a molecular weight of 605.64 g/mol. Its IUPAC name is 5-methyl-N-[(2-methylphenyl)methyl]-3-(2-morpholin-4-ylethoxy)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-methyl-N-[(2-methylphenyl)methyl]-3-(2-morpholin-4-ylethoxy)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID123734493
Molecular FormulaC29H30F3N3O6S
Molecular Weight605.64 g/mol
Exact Mass605.18
IUPAC Name5-methyl-N-[(2-methylphenyl)methyl]-3-(2-morpholin-4-ylethoxy)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1CNC(=O)c1sc2c(c1OCCN1CCOCC1)c(=O)n(C)c1ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29N3O4S.C2HF3O2/c1-18-7-3-4-8-19(18)17-28-26(31)25-23(34-16-13-30-11-14-33-15-12-30)22-24(35-25)20-9-5-6-10-21(20)29(2)27(22)32;3-2(4,5)1(6)7/h3-10H,11-17H2,1-2H3,(H,28,31);(H,6,7)
InChIKeyZBHMXOVMUULQRJ-UHFFFAOYSA-N
XLogP4.34
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.64
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-butyl-5-methyl-3-(2-morpholin-4-ylethoxy)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid
CID 66892596
N-(3-imidazol-1-ylpropyl)-5-methyl-3-(2-morpholin-4-ylethoxy)-4-oxothieno[3,2-c]quinoline-2-carboxamide;methane
CID 157410626
3-butoxy-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxylic acid
CID 58092870
N-(1-benzylpyrrolidin-3-yl)-3-methoxy-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid
CID 66891059
2-(4-ethylpiperazine-1-carbonyl)-3-methoxy-5-methylthieno[3,2-c]quinolin-4-one;2,2,2-trifluoroacetic acid
CID 66892869
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
3-amino-N-benzyl-4-methyl-6-(2-morpholin-4-ylethoxy)thieno[2,3-b]pyridine-2-carboxamide
CID 45142481
N-[(2-methylphenyl)methyl]-3-(2-morpholin-4-ylethylamino)propanamide
CID 109016696
1-[(2-methylphenyl)methyl]-3-(3-morpholin-4-ylpropyl)urea
CID 108897158
2-amino-N-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]benzamide;dihydrochloride
CID 119946846
1-ethyl-3-[(2-methylphenyl)methyl]-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111360924
4-methyl-N-(3-morpholin-4-ylpropyl)-1-propan-2-ylpyrrolo[3,2-b]indole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155833248

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(2-methylphenyl)methyl]-3-(2-morpholin-4-ylethoxy)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 5-methyl-N-[(2-methylphenyl)methyl]-3-(2-morpholin-4-ylethoxy)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-methyl-N-[(2-methylphenyl)methyl]-3-(2-morpholin-4-ylethoxy)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-methyl-N-[(2-methylphenyl)methyl]-3-(2-morpholin-4-ylethoxy)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccccc1CNC(=O)c1sc2c(c1OCCN1CCOCC1)c(=O)n(C)c1ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 5-methyl-N-[(2-methylphenyl)methyl]-3-(2-morpholin-4-ylethoxy)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZBHMXOVMUULQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S.C2HF3O2/c1-18-7-3-4-8-19(18)17-28-26(31)25-23(34-16-13-30-11-14-33-15-12-30)22-24(35-25)20-9-5-6-10-21(20)29(2)27(22)32;3-2(4,5)1(6)7/h3-10H,11-17H2,1-2H3,(H,28,31);(H,6,7).
What are the key properties of 5-methyl-N-[(2-methylphenyl)methyl]-3-(2-morpholin-4-ylethoxy)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid?
5-methyl-N-[(2-methylphenyl)methyl]-3-(2-morpholin-4-ylethoxy)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 605.64 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(2-methylphenyl)methyl]-3-(2-morpholin-4-ylethoxy)-4-oxothieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 123734493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).