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

C22H19ClN4O3S — CID 4228660

IUPAC2-amino-1-(4-chloro-3-nitrophenyl)-4-(2,5-dimethylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1cc(C2C(C#N)=C(N)N(c3ccc(Cl)c([N+](=O)[O-])c3)C3=C2C(=O)CCC3)c(C)s1
InChIInChI=1S/C22H19ClN4O3S/c1-11-8-14(12(2)31-11)20-15(10-24)22(25)26(17-4-3-5-19(28)21(17)20)13-6-7-16(23)18(9-13)27(29)30/h6-9,20H,3-5,25H2,1-2H3
InChIKeyKJVQAXSECIIQTF-UHFFFAOYSA-N
MW454.94 g/mol
LogP5.23
Rot. Bonds3

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

2-amino-1-(4-chloro-3-nitrophenyl)-4-(2,5-dimethylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4228660) has the molecular formula C22H19ClN4O3S and a molecular weight of 454.94 g/mol. Its IUPAC name is 2-amino-1-(4-chloro-3-nitrophenyl)-4-(2,5-dimethylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(4-chloro-3-nitrophenyl)-4-(2,5-dimethylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID4228660
Molecular FormulaC22H19ClN4O3S
Molecular Weight454.94 g/mol
Exact Mass454.09
IUPAC Name2-amino-1-(4-chloro-3-nitrophenyl)-4-(2,5-dimethylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1cc(C2C(C#N)=C(N)N(c3ccc(Cl)c([N+](=O)[O-])c3)C3=C2C(=O)CCC3)c(C)s1
InChIInChI=1S/C22H19ClN4O3S/c1-11-8-14(12(2)31-11)20-15(10-24)22(25)26(17-4-3-5-19(28)21(17)20)13-6-7-16(23)18(9-13)27(29)30/h6-9,20H,3-5,25H2,1-2H3
InChIKeyKJVQAXSECIIQTF-UHFFFAOYSA-N
XLogP5.23
TPSA113.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.94
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-chloro-3-nitrophenyl)-4-(2,5-dimethylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-1-(4-chloro-3-nitrophenyl)-4-(2,5-dimethylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4228660) is 2-amino-1-(4-chloro-3-nitrophenyl)-4-(2,5-dimethylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(4-chloro-3-nitrophenyl)-4-(2,5-dimethylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-1-(4-chloro-3-nitrophenyl)-4-(2,5-dimethylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1cc(C2C(C#N)=C(N)N(c3ccc(Cl)c([N+](=O)[O-])c3)C3=C2C(=O)CCC3)c(C)s1.
What is the InChIKey of 2-amino-1-(4-chloro-3-nitrophenyl)-4-(2,5-dimethylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is KJVQAXSECIIQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3S/c1-11-8-14(12(2)31-11)20-15(10-24)22(25)26(17-4-3-5-19(28)21(17)20)13-6-7-16(23)18(9-13)27(29)30/h6-9,20H,3-5,25H2,1-2H3.
What are the key properties of 2-amino-1-(4-chloro-3-nitrophenyl)-4-(2,5-dimethylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-1-(4-chloro-3-nitrophenyl)-4-(2,5-dimethylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 454.94 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-chloro-3-nitrophenyl)-4-(2,5-dimethylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4228660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).