N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide

C35H27N5O3S — CID 126050255

IUPACN-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESCc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(C)n1-c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C35H27N5O3S/c1-23-20-26(24(2)39(23)27-12-16-29(17-13-27)44-30-18-14-28(15-19-30)40(42)43)22-36-38-35(41)32-21-34(25-8-4-3-5-9-25)37-33-11-7-6-10-31(32)33/h3-22H,1-2H3,(H,38,41)/b36-22+
InChIKeyZWOSCOHTMBALGV-HPNXWYHWSA-N
MW597.70 g/mol
LogP8.13
Rot. Bonds8

About N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide

N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide (PubChem CID 126050255) has the molecular formula C35H27N5O3S and a molecular weight of 597.70 g/mol. Its IUPAC name is N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
PubChem CID126050255
Molecular FormulaC35H27N5O3S
Molecular Weight597.70 g/mol
Exact Mass597.18
IUPAC NameN-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESCc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(C)n1-c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C35H27N5O3S/c1-23-20-26(24(2)39(23)27-12-16-29(17-13-27)44-30-18-14-28(15-19-30)40(42)43)22-36-38-35(41)32-21-34(25-8-4-3-5-9-25)37-33-11-7-6-10-31(32)33/h3-22H,1-2H3,(H,38,41)/b36-22+
InChIKeyZWOSCOHTMBALGV-HPNXWYHWSA-N
XLogP8.13
TPSA102.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.70
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[2,5-dimethyl-3-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate
CID 126045780
N-[(Z)-[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126043055
2-bromo-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]benzamide
CID 17245347
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-pyridin-4-ylquinoline-4-carboxamide
CID 135577418
N-[(Z)-[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126037298
N-[(E)-[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126044759
2-chloro-N-[(Z)-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzamide
CID 126066052
N-[(Z)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126050287
N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3328146
4-acetamido-N-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide
CID 3568974
N-[(Z)-(4-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 137150933
1-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 4012658

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide (CID 126050255) is N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide is Cc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(C)n1-c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The InChIKey is ZWOSCOHTMBALGV-HPNXWYHWSA-N. The full InChI is InChI=1S/C35H27N5O3S/c1-23-20-26(24(2)39(23)27-12-16-29(17-13-27)44-30-18-14-28(15-19-30)40(42)43)22-36-38-35(41)32-21-34(25-8-4-3-5-9-25)37-33-11-7-6-10-31(32)33/h3-22H,1-2H3,(H,38,41)/b36-22+.
What are the key properties of N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide?
N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide has a molecular weight of 597.70 g/mol, XLogP of 8.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 126050255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).