[2-(2-methylbutan-2-ylamino)-2-oxo-1-quinolin-6-ylethyl] thiophene-2-carboxylate

C21H22N2O3S — CID 3864334

IUPAC[2-(2-methylbutan-2-ylamino)-2-oxo-1-quinolin-6-ylethyl] thiophene-2-carboxylate
SMILESCCC(C)(C)NC(=O)C(OC(=O)c1cccs1)c1ccc2ncccc2c1
InChIInChI=1S/C21H22N2O3S/c1-4-21(2,3)23-19(24)18(26-20(25)17-8-6-12-27-17)15-9-10-16-14(13-15)7-5-11-22-16/h5-13,18H,4H2,1-3H3,(H,23,24)
InChIKeyPNUDJUYEKRWWFL-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.50
Rot. Bonds6

About [2-(2-methylbutan-2-ylamino)-2-oxo-1-quinolin-6-ylethyl] thiophene-2-carboxylate

[2-(2-methylbutan-2-ylamino)-2-oxo-1-quinolin-6-ylethyl] thiophene-2-carboxylate (PubChem CID 3864334) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is [2-(2-methylbutan-2-ylamino)-2-oxo-1-quinolin-6-ylethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2-methylbutan-2-ylamino)-2-oxo-1-quinolin-6-ylethyl] thiophene-2-carboxylate
PubChem CID3864334
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name[2-(2-methylbutan-2-ylamino)-2-oxo-1-quinolin-6-ylethyl] thiophene-2-carboxylate
SMILESCCC(C)(C)NC(=O)C(OC(=O)c1cccs1)c1ccc2ncccc2c1
InChIInChI=1S/C21H22N2O3S/c1-4-21(2,3)23-19(24)18(26-20(25)17-8-6-12-27-17)15-9-10-16-14(13-15)7-5-11-22-16/h5-13,18H,4H2,1-3H3,(H,23,24)
InChIKeyPNUDJUYEKRWWFL-UHFFFAOYSA-N
XLogP4.50
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(2-methylbutan-2-ylamino)-2-oxo-1-quinolin-6-ylethyl] thiophene-2-carboxylate with MolForge

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Related Compounds

[2-[(4-methoxyphenyl)methylamino]-2-oxo-1-quinolin-6-ylethyl] thiophene-2-carboxylate
CID 43814239
[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl] thiophene-2-carboxylate
CID 3219064
[2-(2-methoxyethylamino)-2-oxo-1-pyridin-4-ylethyl] thiophene-2-carboxylate
CID 43817599
3-amino-3-methyl-1-quinolin-6-ylbutan-1-ol
CID 112753988
2-methoxy-2-methyl-1-quinolin-6-ylbutan-1-amine
CID 116757484
(2-ethoxy-2-oxo-1-pyridin-3-ylethyl) thiophene-2-carboxylate
CID 71931883
2-(tert-butylamino)-1-quinolin-6-ylethanol
CID 81221991
ethyl (2R)-2-quinolin-6-ylpropanoate
CID 86328869
2-(N-[2-(benzotriazol-1-yl)acetyl]-2,3-dimethylanilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide
CID 3198948
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide
CID 3198945
ethyl 3,4-dihydroxy-4-quinolin-6-ylbutanoate
CID 171897595
methyl 4-hydroxy-2-methyl-4-quinolin-6-ylbutanoate
CID 63969521

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylbutan-2-ylamino)-2-oxo-1-quinolin-6-ylethyl] thiophene-2-carboxylate?
The IUPAC name of [2-(2-methylbutan-2-ylamino)-2-oxo-1-quinolin-6-ylethyl] thiophene-2-carboxylate (CID 3864334) is [2-(2-methylbutan-2-ylamino)-2-oxo-1-quinolin-6-ylethyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-(2-methylbutan-2-ylamino)-2-oxo-1-quinolin-6-ylethyl] thiophene-2-carboxylate?
The canonical SMILES for [2-(2-methylbutan-2-ylamino)-2-oxo-1-quinolin-6-ylethyl] thiophene-2-carboxylate is CCC(C)(C)NC(=O)C(OC(=O)c1cccs1)c1ccc2ncccc2c1.
What is the InChIKey of [2-(2-methylbutan-2-ylamino)-2-oxo-1-quinolin-6-ylethyl] thiophene-2-carboxylate?
The InChIKey is PNUDJUYEKRWWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-4-21(2,3)23-19(24)18(26-20(25)17-8-6-12-27-17)15-9-10-16-14(13-15)7-5-11-22-16/h5-13,18H,4H2,1-3H3,(H,23,24).
What are the key properties of [2-(2-methylbutan-2-ylamino)-2-oxo-1-quinolin-6-ylethyl] thiophene-2-carboxylate?
[2-(2-methylbutan-2-ylamino)-2-oxo-1-quinolin-6-ylethyl] thiophene-2-carboxylate has a molecular weight of 382.49 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylbutan-2-ylamino)-2-oxo-1-quinolin-6-ylethyl] thiophene-2-carboxylate is sourced from PubChem (CID 3864334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).