ethyl (4S)-2-amino-4-(4-bromothiophen-2-yl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate

C25H27BrN2O4S — CID 1041992

IUPACethyl (4S)-2-amino-4-(4-bromothiophen-2-yl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(N)N(c2ccc(OC)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)cs1
InChIInChI=1S/C25H27BrN2O4S/c1-5-32-24(30)22-21(19-10-14(26)13-33-19)20-17(11-25(2,3)12-18(20)29)28(23(22)27)15-6-8-16(31-4)9-7-15/h6-10,13,21H,5,11-12,27H2,1-4H3/t21-/m0/s1
InChIKeyKTXDPKIQSWGRFF-NRFANRHFSA-N
MW531.47 g/mol
LogP5.50
Rot. Bonds5

About ethyl (4S)-2-amino-4-(4-bromothiophen-2-yl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate

ethyl (4S)-2-amino-4-(4-bromothiophen-2-yl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate (PubChem CID 1041992) has the molecular formula C25H27BrN2O4S and a molecular weight of 531.47 g/mol. Its IUPAC name is ethyl (4S)-2-amino-4-(4-bromothiophen-2-yl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-2-amino-4-(4-bromothiophen-2-yl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
PubChem CID1041992
Molecular FormulaC25H27BrN2O4S
Molecular Weight531.47 g/mol
Exact Mass530.09
IUPAC Nameethyl (4S)-2-amino-4-(4-bromothiophen-2-yl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(N)N(c2ccc(OC)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)cs1
InChIInChI=1S/C25H27BrN2O4S/c1-5-32-24(30)22-21(19-10-14(26)13-33-19)20-17(11-25(2,3)12-18(20)29)28(23(22)27)15-6-8-16(31-4)9-7-15/h6-10,13,21H,5,11-12,27H2,1-4H3/t21-/m0/s1
InChIKeyKTXDPKIQSWGRFF-NRFANRHFSA-N
XLogP5.50
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.47
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (4R)-2-amino-7,7-dimethyl-5-oxo-1-phenyl-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carboxylate
CID 1041660
methyl 2-amino-1-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
CID 3748174
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
(4S)-2-amino-4-(4-bromothiophen-2-yl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1248258
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
2-amino-1-(4-bromophenyl)-4-(4-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3340984
ethyl (4S)-4-(4-bromothiophen-2-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1103139
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 (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
2-amino-4-(4-bromothiophen-2-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3960753

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2-amino-4-(4-bromothiophen-2-yl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate?
The IUPAC name of 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) is ethyl (4S)-2-amino-4-(4-bromothiophen-2-yl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl (4S)-2-amino-4-(4-bromothiophen-2-yl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate?
The canonical SMILES for ethyl (4S)-2-amino-4-(4-bromothiophen-2-yl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate is CCOC(=O)C1=C(N)N(c2ccc(OC)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)cs1.
What is the InChIKey of ethyl (4S)-2-amino-4-(4-bromothiophen-2-yl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate?
The InChIKey is KTXDPKIQSWGRFF-NRFANRHFSA-N. The full InChI is InChI=1S/C25H27BrN2O4S/c1-5-32-24(30)22-21(19-10-14(26)13-33-19)20-17(11-25(2,3)12-18(20)29)28(23(22)27)15-6-8-16(31-4)9-7-15/h6-10,13,21H,5,11-12,27H2,1-4H3/t21-/m0/s1.
What are the key properties of ethyl (4S)-2-amino-4-(4-bromothiophen-2-yl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate?
ethyl (4S)-2-amino-4-(4-bromothiophen-2-yl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate has a molecular weight of 531.47 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-2-amino-4-(4-bromothiophen-2-yl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate is sourced from PubChem (CID 1041992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).