ethyl 2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate

C24H24BrN3O5S — CID 3740006

IUPACethyl 2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CC(C)(C)C2)C1c1ccc(Br)s1
InChIInChI=1S/C24H24BrN3O5S/c1-4-33-23(30)21-20(17-9-10-18(25)34-17)19-15(11-24(2,3)12-16(19)29)27(22(21)26)13-5-7-14(8-6-13)28(31)32/h5-10,20H,4,11-12,26H2,1-3H3
InChIKeyGLSBDVMMZAHHCD-UHFFFAOYSA-N
MW546.44 g/mol
LogP5.40
Rot. Bonds5

About ethyl 2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate

ethyl 2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate (PubChem CID 3740006) has the molecular formula C24H24BrN3O5S and a molecular weight of 546.44 g/mol. Its IUPAC name is ethyl 2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
PubChem CID3740006
Molecular FormulaC24H24BrN3O5S
Molecular Weight546.44 g/mol
Exact Mass545.06
IUPAC Nameethyl 2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CC(C)(C)C2)C1c1ccc(Br)s1
InChIInChI=1S/C24H24BrN3O5S/c1-4-33-23(30)21-20(17-9-10-18(25)34-17)19-15(11-24(2,3)12-16(19)29)27(22(21)26)13-5-7-14(8-6-13)28(31)32/h5-10,20H,4,11-12,26H2,1-3H3
InChIKeyGLSBDVMMZAHHCD-UHFFFAOYSA-N
XLogP5.40
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.44
LogP ≤ 55.40
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate?
The IUPAC name of ethyl 2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate (CID 3740006) is ethyl 2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate is CCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CC(C)(C)C2)C1c1ccc(Br)s1.
What is the InChIKey of ethyl 2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate?
The InChIKey is GLSBDVMMZAHHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN3O5S/c1-4-33-23(30)21-20(17-9-10-18(25)34-17)19-15(11-24(2,3)12-16(19)29)27(22(21)26)13-5-7-14(8-6-13)28(31)32/h5-10,20H,4,11-12,26H2,1-3H3.
What are the key properties of ethyl 2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate?
ethyl 2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate has a molecular weight of 546.44 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate is sourced from PubChem (CID 3740006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).