N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]-2-phenylquinoline-4-carboxamide

C25H20N4O4S — CID 3680478

IUPACN-[(4-ethoxy-2-nitrophenyl)carbamothioyl]-2-phenylquinoline-4-carboxamide
SMILESCCOc1ccc(NC(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C25H20N4O4S/c1-2-33-17-12-13-21(23(14-17)29(31)32)27-25(34)28-24(30)19-15-22(16-8-4-3-5-9-16)26-20-11-7-6-10-18(19)20/h3-15H,2H2,1H3,(H2,27,28,30,34)
InChIKeyQCQSYPGZMRNASP-UHFFFAOYSA-N
MW472.53 g/mol
LogP5.34
Rot. Bonds6

About N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]-2-phenylquinoline-4-carboxamide

N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]-2-phenylquinoline-4-carboxamide (PubChem CID 3680478) has the molecular formula C25H20N4O4S and a molecular weight of 472.53 g/mol. Its IUPAC name is N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(4-ethoxy-2-nitrophenyl)carbamothioyl]-2-phenylquinoline-4-carboxamide
PubChem CID3680478
Molecular FormulaC25H20N4O4S
Molecular Weight472.53 g/mol
Exact Mass472.12
IUPAC NameN-[(4-ethoxy-2-nitrophenyl)carbamothioyl]-2-phenylquinoline-4-carboxamide
SMILESCCOc1ccc(NC(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C25H20N4O4S/c1-2-33-17-12-13-21(23(14-17)29(31)32)27-25(34)28-24(30)19-15-22(16-8-4-3-5-9-16)26-20-11-7-6-10-18(19)20/h3-15H,2H2,1H3,(H2,27,28,30,34)
InChIKeyQCQSYPGZMRNASP-UHFFFAOYSA-N
XLogP5.34
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.53
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethoxy-2-nitrophenyl)-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19513014
N-(4-methoxy-2-nitrophenyl)-2-(3-propoxyphenyl)quinoline-4-carboxamide
CID 3304811
2-(4-ethylphenyl)-N-(4-methoxy-2-nitrophenyl)quinoline-4-carboxamide
CID 4216201
2-(4-ethoxyphenyl)-N-(2-methoxy-5-nitrophenyl)quinoline-4-carboxamide
CID 1290094
2-(1-ethyl-3-methylpyrazol-4-yl)-N-(4-methoxy-2-nitrophenyl)quinoline-4-carboxamide
CID 19515707
2-N,6-N-bis(4-ethoxy-2-nitrophenyl)pyridine-2,6-dicarboxamide
CID 4079901
2-(4-ethoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
CID 5054571
N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]-2-methylpyrazole-3-carboxamide
CID 23740238
2-(3,4-dimethoxyphenyl)-N-(4-methyl-2-nitrophenyl)quinoline-4-carboxamide
CID 2930791
2-(4-ethoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide
CID 4300165
2-(4-methoxyphenyl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide
CID 2930757
N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-4-phenylbenzamide
CID 4939789

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]-2-phenylquinoline-4-carboxamide (CID 3680478) is N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]-2-phenylquinoline-4-carboxamide is CCOc1ccc(NC(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]-2-phenylquinoline-4-carboxamide?
The InChIKey is QCQSYPGZMRNASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O4S/c1-2-33-17-12-13-21(23(14-17)29(31)32)27-25(34)28-24(30)19-15-22(16-8-4-3-5-9-16)26-20-11-7-6-10-18(19)20/h3-15H,2H2,1H3,(H2,27,28,30,34).
What are the key properties of N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]-2-phenylquinoline-4-carboxamide?
N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]-2-phenylquinoline-4-carboxamide has a molecular weight of 472.53 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 3680478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).