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

C24H24ClN3O2S — CID 4693725

IUPAC2-amino-1-(3-chloro-2-methylphenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCSc1oc(C)cc1C1C(C#N)=C(N)N(c2cccc(Cl)c2C)C2=C1C(=O)CCC2
InChIInChI=1S/C24H24ClN3O2S/c1-4-31-24-15(11-13(2)30-24)21-16(12-26)23(27)28(18-8-5-7-17(25)14(18)3)19-9-6-10-20(29)22(19)21/h5,7-8,11,21H,4,6,9-10,27H2,1-3H3
InChIKeyXWXPYCVLPPDFQT-UHFFFAOYSA-N
MW454.00 g/mol
LogP5.97
Rot. Bonds4

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

2-amino-1-(3-chloro-2-methylphenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4693725) has the molecular formula C24H24ClN3O2S and a molecular weight of 454.00 g/mol. Its IUPAC name is 2-amino-1-(3-chloro-2-methylphenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(3-chloro-2-methylphenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID4693725
Molecular FormulaC24H24ClN3O2S
Molecular Weight454.00 g/mol
Exact Mass453.13
IUPAC Name2-amino-1-(3-chloro-2-methylphenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCSc1oc(C)cc1C1C(C#N)=C(N)N(c2cccc(Cl)c2C)C2=C1C(=O)CCC2
InChIInChI=1S/C24H24ClN3O2S/c1-4-31-24-15(11-13(2)30-24)21-16(12-26)23(27)28(18-8-5-7-17(25)14(18)3)19-9-6-10-20(29)22(19)21/h5,7-8,11,21H,4,6,9-10,27H2,1-3H3
InChIKeyXWXPYCVLPPDFQT-UHFFFAOYSA-N
XLogP5.97
TPSA83.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.00
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-amino-1-(3-chloro-2-methylphenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-1-(4-chlorophenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4129779
pentakis(2-amino-1-(3-chloro-2-methylphenyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile);ethanol
CID 163332777
(4S)-2-amino-4-(5-bromothiophen-2-yl)-1-(3-chloro-2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 92844389
(4R)-2-amino-4-(4-bromothiophen-2-yl)-1-(3-chloro-2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1041410
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-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-4-methylphenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4983771
2-amino-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-7,7-dimethyl-1-(2-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3649419
(4S)-2-amino-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-1-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1337413
2-amino-1-(3-chlorophenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4125231
2-amino-1-(4-ethylphenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5140978
2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-1-(2-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3351237

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-chloro-2-methylphenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 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) is 2-amino-1-(3-chloro-2-methylphenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(3-chloro-2-methylphenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-1-(3-chloro-2-methylphenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is CCSc1oc(C)cc1C1C(C#N)=C(N)N(c2cccc(Cl)c2C)C2=C1C(=O)CCC2.
What is the InChIKey of 2-amino-1-(3-chloro-2-methylphenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is XWXPYCVLPPDFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O2S/c1-4-31-24-15(11-13(2)30-24)21-16(12-26)23(27)28(18-8-5-7-17(25)14(18)3)19-9-6-10-20(29)22(19)21/h5,7-8,11,21H,4,6,9-10,27H2,1-3H3.
What are the key properties of 2-amino-1-(3-chloro-2-methylphenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-1-(3-chloro-2-methylphenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 454.00 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3-chloro-2-methylphenyl)-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4693725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).