2-amino-1-(2-methyl-4-nitrophenyl)-4-(5-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C21H17N5O5S — CID 5301255

IUPAC2-amino-1-(2-methyl-4-nitrophenyl)-4-(5-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1cc([N+](=O)[O-])ccc1N1C(N)=C(C#N)C(c2ccc([N+](=O)[O-])s2)C2=C1CCCC2=O
InChIInChI=1S/C21H17N5O5S/c1-11-9-12(25(28)29)5-6-14(11)24-15-3-2-4-16(27)20(15)19(13(10-22)21(24)23)17-7-8-18(32-17)26(30)31/h5-9,19H,2-4,23H2,1H3
InChIKeySZSGWQIZDMLYFZ-UHFFFAOYSA-N
MW451.46 g/mol
LogP4.18
Rot. Bonds4

About 2-amino-1-(2-methyl-4-nitrophenyl)-4-(5-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-1-(2-methyl-4-nitrophenyl)-4-(5-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 5301255) has the molecular formula C21H17N5O5S and a molecular weight of 451.46 g/mol. Its IUPAC name is 2-amino-1-(2-methyl-4-nitrophenyl)-4-(5-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(2-methyl-4-nitrophenyl)-4-(5-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID5301255
Molecular FormulaC21H17N5O5S
Molecular Weight451.46 g/mol
Exact Mass451.10
IUPAC Name2-amino-1-(2-methyl-4-nitrophenyl)-4-(5-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1cc([N+](=O)[O-])ccc1N1C(N)=C(C#N)C(c2ccc([N+](=O)[O-])s2)C2=C1CCCC2=O
InChIInChI=1S/C21H17N5O5S/c1-11-9-12(25(28)29)5-6-14(11)24-15-3-2-4-16(27)20(15)19(13(10-22)21(24)23)17-7-8-18(32-17)26(30)31/h5-9,19H,2-4,23H2,1H3
InChIKeySZSGWQIZDMLYFZ-UHFFFAOYSA-N
XLogP4.18
TPSA156.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(2-methyl-5-nitrophenyl)-4-(5-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5304482
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-chloro-4-methylphenyl)-4-(5-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5304716
(4S)-2-amino-1-(2-fluorophenyl)-4-(5-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 7327966
2-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(5-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5303722
(4R)-2-amino-4-(2,5-dimethylphenyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1287526
(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
(4R)-2-amino-1-(2-chloro-5-nitrophenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 42578836
(4S)-2-amino-1-(2,4-difluorophenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 42578864
2-amino-4-(5-bromothiophen-2-yl)-1-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4681821
2-amino-1-(2-chloro-4-nitrophenyl)-4-(2,5-dimethylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile;ethanol
CID 126477450
2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-1-(2-chloro-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3440278

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2-methyl-4-nitrophenyl)-4-(5-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-1-(2-methyl-4-nitrophenyl)-4-(5-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 5301255) is 2-amino-1-(2-methyl-4-nitrophenyl)-4-(5-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(2-methyl-4-nitrophenyl)-4-(5-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-1-(2-methyl-4-nitrophenyl)-4-(5-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1cc([N+](=O)[O-])ccc1N1C(N)=C(C#N)C(c2ccc([N+](=O)[O-])s2)C2=C1CCCC2=O.
What is the InChIKey of 2-amino-1-(2-methyl-4-nitrophenyl)-4-(5-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is SZSGWQIZDMLYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O5S/c1-11-9-12(25(28)29)5-6-14(11)24-15-3-2-4-16(27)20(15)19(13(10-22)21(24)23)17-7-8-18(32-17)26(30)31/h5-9,19H,2-4,23H2,1H3.
What are the key properties of 2-amino-1-(2-methyl-4-nitrophenyl)-4-(5-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-1-(2-methyl-4-nitrophenyl)-4-(5-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 451.46 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(2-methyl-4-nitrophenyl)-4-(5-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 5301255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).