ethyl (4R)-2-amino-7,7-dimethyl-5-oxo-1-phenyl-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carboxylate

C24H26N2O3S — CID 1041660

IUPACethyl (4R)-2-amino-7,7-dimethyl-5-oxo-1-phenyl-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccs1
InChIInChI=1S/C24H26N2O3S/c1-4-29-23(28)21-20(18-11-8-12-30-18)19-16(13-24(2,3)14-17(19)27)26(22(21)25)15-9-6-5-7-10-15/h5-12,20H,4,13-14,25H2,1-3H3/t20-/m1/s1
InChIKeyWAWKMXHVXMTVJX-HXUWFJFHSA-N
MW422.55 g/mol
LogP4.73
Rot. Bonds4

About ethyl (4R)-2-amino-7,7-dimethyl-5-oxo-1-phenyl-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carboxylate

ethyl (4R)-2-amino-7,7-dimethyl-5-oxo-1-phenyl-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carboxylate (PubChem CID 1041660) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is ethyl (4R)-2-amino-7,7-dimethyl-5-oxo-1-phenyl-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-2-amino-7,7-dimethyl-5-oxo-1-phenyl-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carboxylate
PubChem CID1041660
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC Nameethyl (4R)-2-amino-7,7-dimethyl-5-oxo-1-phenyl-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccs1
InChIInChI=1S/C24H26N2O3S/c1-4-29-23(28)21-20(18-11-8-12-30-18)19-16(13-24(2,3)14-17(19)27)26(22(21)25)15-9-6-5-7-10-15/h5-12,20H,4,13-14,25H2,1-3H3/t20-/m1/s1
InChIKeyWAWKMXHVXMTVJX-HXUWFJFHSA-N
XLogP4.73
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (4R)-2-amino-7,7-dimethyl-5-oxo-1-phenyl-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carboxylate with MolForge

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Related Compounds

ethyl (4R)-2-amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carboxylate
CID 51614580
ethyl 2-amino-4-(2-methoxyphenyl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
CID 172871608
ethyl 2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-phenyl-6,8-dihydro-4H-quinoline-3-carboxylate
CID 10322052
ethyl (4S)-2-amino-4-(4-bromothiophen-2-yl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
CID 1041992
ethyl 2-amino-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carboxylate
CID 172871569
ethyl 2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
CID 3740006
ethyl (4R)-2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
CID 1041980
(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-phenyl-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one
CID 135846710
ethyl (4R)-2-amino-4-(5-tert-butylthiophen-2-yl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
CID 92640940
(3E)-1-(4-ethylphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one
CID 135798992
(3E)-1-(4-ethylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-5-one
CID 135815511
10-(3,4-dimethylphenyl)-3,3,6,6-tetramethyl-9-thiophen-2-yl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 6621033

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-amino-7,7-dimethyl-5-oxo-1-phenyl-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carboxylate?
The IUPAC name of ethyl (4R)-2-amino-7,7-dimethyl-5-oxo-1-phenyl-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carboxylate (CID 1041660) is ethyl (4R)-2-amino-7,7-dimethyl-5-oxo-1-phenyl-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl (4R)-2-amino-7,7-dimethyl-5-oxo-1-phenyl-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carboxylate?
The canonical SMILES for ethyl (4R)-2-amino-7,7-dimethyl-5-oxo-1-phenyl-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carboxylate is CCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccs1.
What is the InChIKey of ethyl (4R)-2-amino-7,7-dimethyl-5-oxo-1-phenyl-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carboxylate?
The InChIKey is WAWKMXHVXMTVJX-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-4-29-23(28)21-20(18-11-8-12-30-18)19-16(13-24(2,3)14-17(19)27)26(22(21)25)15-9-6-5-7-10-15/h5-12,20H,4,13-14,25H2,1-3H3/t20-/m1/s1.
What are the key properties of ethyl (4R)-2-amino-7,7-dimethyl-5-oxo-1-phenyl-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carboxylate?
ethyl (4R)-2-amino-7,7-dimethyl-5-oxo-1-phenyl-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carboxylate has a molecular weight of 422.55 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-2-amino-7,7-dimethyl-5-oxo-1-phenyl-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carboxylate is sourced from PubChem (CID 1041660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).