2-amino-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-7,7-dimethyl-1-(2-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C25H26N4O4S — CID 3649419

IUPAC2-amino-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-7,7-dimethyl-1-(2-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCCSc1oc(C)cc1C1C(C#N)=C(N)N(c2ccccc2[N+](=O)[O-])C2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C25H26N4O4S/c1-5-34-24-15(10-14(2)33-24)21-16(13-26)23(27)28(17-8-6-7-9-18(17)29(31)32)19-11-25(3,4)12-20(30)22(19)21/h6-10,21H,5,11-12,27H2,1-4H3
InChIKeyKXKNRQHVFPWANC-UHFFFAOYSA-N
MW478.57 g/mol
LogP5.55
Rot. Bonds5

About 2-amino-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-7,7-dimethyl-1-(2-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-7,7-dimethyl-1-(2-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 3649419) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is 2-amino-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-7,7-dimethyl-1-(2-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-7,7-dimethyl-1-(2-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID3649419
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Name2-amino-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-7,7-dimethyl-1-(2-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCCSc1oc(C)cc1C1C(C#N)=C(N)N(c2ccccc2[N+](=O)[O-])C2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C25H26N4O4S/c1-5-34-24-15(10-14(2)33-24)21-16(13-26)23(27)28(17-8-6-7-9-18(17)29(31)32)19-11-25(3,4)12-20(30)22(19)21/h6-10,21H,5,11-12,27H2,1-4H3
InChIKeyKXKNRQHVFPWANC-UHFFFAOYSA-N
XLogP5.55
TPSA126.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-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
(4S)-2-amino-4-(3-ethylsulfanylthiophen-2-yl)-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 92848928
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
2-amino-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-1-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 22331100
2-amino-4-(5-bromothiophen-2-yl)-1-(4-methoxy-2-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5104211
2-amino-1-(4-methoxy-2-nitrophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4681980
(4S)-2-amino-1-(5-chloro-2-methylphenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 25300809
2-amino-1-(2-chloro-4-nitrophenyl)-4-(5-ethylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3430293
(4S)-2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1041384
2-amino-1-(2-ethylphenyl)-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4622820
2-amino-4-[2,5-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]phenyl]-1-(2-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4184595

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-7,7-dimethyl-1-(2-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of 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) is 2-amino-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-7,7-dimethyl-1-(2-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-7,7-dimethyl-1-(2-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-7,7-dimethyl-1-(2-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is CCSc1oc(C)cc1C1C(C#N)=C(N)N(c2ccccc2[N+](=O)[O-])C2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of 2-amino-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-7,7-dimethyl-1-(2-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is KXKNRQHVFPWANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-5-34-24-15(10-14(2)33-24)21-16(13-26)23(27)28(17-8-6-7-9-18(17)29(31)32)19-11-25(3,4)12-20(30)22(19)21/h6-10,21H,5,11-12,27H2,1-4H3.
What are the key properties of 2-amino-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-7,7-dimethyl-1-(2-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
2-amino-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-7,7-dimethyl-1-(2-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 478.57 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-7,7-dimethyl-1-(2-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 3649419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).