(4R)-2-amino-4-(4-bromothiophen-2-yl)-1-(3-chloro-2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C21H17BrClN3OS — CID 1041410

IUPAC(4R)-2-amino-4-(4-bromothiophen-2-yl)-1-(3-chloro-2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1c(Cl)cccc1N1C(N)=C(C#N)[C@@H](c2cc(Br)cs2)C2=C1CCCC2=O
InChIInChI=1S/C21H17BrClN3OS/c1-11-14(23)4-2-5-15(11)26-16-6-3-7-17(27)20(16)19(13(9-24)21(26)25)18-8-12(22)10-28-18/h2,4-5,8,10,19H,3,6-7,25H2,1H3/t19-/m0/s1
InChIKeyOKDUDEQFLMUBGP-IBGZPJMESA-N
MW474.81 g/mol
LogP5.78
Rot. Bonds2

About (4R)-2-amino-4-(4-bromothiophen-2-yl)-1-(3-chloro-2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

(4R)-2-amino-4-(4-bromothiophen-2-yl)-1-(3-chloro-2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 1041410) has the molecular formula C21H17BrClN3OS and a molecular weight of 474.81 g/mol. Its IUPAC name is (4R)-2-amino-4-(4-bromothiophen-2-yl)-1-(3-chloro-2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-(4-bromothiophen-2-yl)-1-(3-chloro-2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID1041410
Molecular FormulaC21H17BrClN3OS
Molecular Weight474.81 g/mol
Exact Mass473.00
IUPAC Name(4R)-2-amino-4-(4-bromothiophen-2-yl)-1-(3-chloro-2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1c(Cl)cccc1N1C(N)=C(C#N)[C@@H](c2cc(Br)cs2)C2=C1CCCC2=O
InChIInChI=1S/C21H17BrClN3OS/c1-11-14(23)4-2-5-15(11)26-16-6-3-7-17(27)20(16)19(13(9-24)21(26)25)18-8-12(22)10-28-18/h2,4-5,8,10,19H,3,6-7,25H2,1H3/t19-/m0/s1
InChIKeyOKDUDEQFLMUBGP-IBGZPJMESA-N
XLogP5.78
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.81
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-2-amino-4-(5-bromothiophen-2-yl)-1-(3-chloro-2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 92844389
(4S)-2-amino-4-(4-bromothiophen-2-yl)-1-(4-chlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1041191
pentakis(2-amino-1-(3-chloro-2-methylphenyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile);ethanol
CID 163332777
2-amino-1-(3-chloro-2-methylphenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4693725
(4R)-2-amino-4-(4-bromothiophen-2-yl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1035530
2-amino-4-(5-bromothiophen-2-yl)-1-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4681821
2-amino-4-[5-[(4-chloro-2-methylphenoxy)methyl]-2,4-dimethylphenyl]-1-(3-chloro-2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3624854
2-amino-1-(3-chloro-2-methylphenyl)-4-[5-[(4-chlorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3271373
2-amino-1-(4-bromophenyl)-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4135432
2-amino-4-(4-bromothiophen-2-yl)-1-(2-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3428023
2-amino-1-(5-chloro-2-methylphenyl)-4-(5-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5304364
2-amino-1-(3-chlorophenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4125231

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(4-bromothiophen-2-yl)-1-(3-chloro-2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-(4-bromothiophen-2-yl)-1-(3-chloro-2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 1041410) is (4R)-2-amino-4-(4-bromothiophen-2-yl)-1-(3-chloro-2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-(4-bromothiophen-2-yl)-1-(3-chloro-2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-(4-bromothiophen-2-yl)-1-(3-chloro-2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1c(Cl)cccc1N1C(N)=C(C#N)[C@@H](c2cc(Br)cs2)C2=C1CCCC2=O.
What is the InChIKey of (4R)-2-amino-4-(4-bromothiophen-2-yl)-1-(3-chloro-2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is OKDUDEQFLMUBGP-IBGZPJMESA-N. The full InChI is InChI=1S/C21H17BrClN3OS/c1-11-14(23)4-2-5-15(11)26-16-6-3-7-17(27)20(16)19(13(9-24)21(26)25)18-8-12(22)10-28-18/h2,4-5,8,10,19H,3,6-7,25H2,1H3/t19-/m0/s1.
What are the key properties of (4R)-2-amino-4-(4-bromothiophen-2-yl)-1-(3-chloro-2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
(4R)-2-amino-4-(4-bromothiophen-2-yl)-1-(3-chloro-2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 474.81 g/mol, XLogP of 5.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-(4-bromothiophen-2-yl)-1-(3-chloro-2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 1041410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).