(4S)-2-amino-1-(4-bromophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C20H16BrN3OS — CID 1041208

IUPAC(4S)-2-amino-1-(4-bromophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#CC1=C(N)N(c2ccc(Br)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccsc1
InChIInChI=1S/C20H16BrN3OS/c21-13-4-6-14(7-5-13)24-16-2-1-3-17(25)19(16)18(12-8-9-26-11-12)15(10-22)20(24)23/h4-9,11,18H,1-3,23H2/t18-/m0/s1
InChIKeyKLJMWDRMDJPLKQ-SFHVURJKSA-N
MW426.34 g/mol
LogP4.82
Rot. Bonds2

About (4S)-2-amino-1-(4-bromophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile

(4S)-2-amino-1-(4-bromophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 1041208) has the molecular formula C20H16BrN3OS and a molecular weight of 426.34 g/mol. Its IUPAC name is (4S)-2-amino-1-(4-bromophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-1-(4-bromophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID1041208
Molecular FormulaC20H16BrN3OS
Molecular Weight426.34 g/mol
Exact Mass425.02
IUPAC Name(4S)-2-amino-1-(4-bromophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#CC1=C(N)N(c2ccc(Br)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccsc1
InChIInChI=1S/C20H16BrN3OS/c21-13-4-6-14(7-5-13)24-16-2-1-3-17(25)19(16)18(12-8-9-26-11-12)15(10-22)20(24)23/h4-9,11,18H,1-3,23H2/t18-/m0/s1
InChIKeyKLJMWDRMDJPLKQ-SFHVURJKSA-N
XLogP4.82
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-(4-bromophenyl)-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3955246
2-amino-1-(2,6-difluorophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4257212
2-amino-1-(2-cyanophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3241512
2-amino-1-(4-bromophenyl)-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2845059
2-amino-1-(4-bromophenyl)-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4135432
(4S)-2-amino-4-(4-bromothiophen-2-yl)-1-(4-chlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1041191
2-amino-1-(4-bromophenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4086458
2-amino-1,4-bis(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3940742
4-(2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl)benzenesulfonamide
CID 4691345
2-amino-1-(4-methylphenyl)-5-oxo-4-pyridin-1-ium-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3508605
(4S)-2-amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40829815
(4S)-2-amino-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1248026

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-1-(4-bromophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (4S)-2-amino-1-(4-bromophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 1041208) is (4S)-2-amino-1-(4-bromophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-1-(4-bromophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-1-(4-bromophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is N#CC1=C(N)N(c2ccc(Br)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccsc1.
What is the InChIKey of (4S)-2-amino-1-(4-bromophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is KLJMWDRMDJPLKQ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H16BrN3OS/c21-13-4-6-14(7-5-13)24-16-2-1-3-17(25)19(16)18(12-8-9-26-11-12)15(10-22)20(24)23/h4-9,11,18H,1-3,23H2/t18-/m0/s1.
What are the key properties of (4S)-2-amino-1-(4-bromophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
(4S)-2-amino-1-(4-bromophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 426.34 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-1-(4-bromophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 1041208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).