2-[[(3E)-3-[(4-chlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid

C20H14ClN3O4 — CID 13282330

IUPAC2-[[(3E)-3-[(4-chlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid
SMILESO=C(O)C(=O)Nc1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccc(Cl)cc1)CC3
InChIInChI=1S/C20H14ClN3O4/c21-13-3-1-11(2-4-13)9-12-7-8-24-17(12)23-16-10-14(22-18(25)20(27)28)5-6-15(16)19(24)26/h1-6,9-10H,7-8H2,(H,22,25)(H,27,28)/b12-9+
InChIKeyARIUSUGFLIILPK-FMIVXFBMSA-N
MW395.80 g/mol
LogP3.02
Rot. Bonds2

About 2-[[(3E)-3-[(4-chlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid

2-[[(3E)-3-[(4-chlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid (PubChem CID 13282330) has the molecular formula C20H14ClN3O4 and a molecular weight of 395.80 g/mol. Its IUPAC name is 2-[[(3E)-3-[(4-chlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[(3E)-3-[(4-chlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid
PubChem CID13282330
Molecular FormulaC20H14ClN3O4
Molecular Weight395.80 g/mol
Exact Mass395.07
IUPAC Name2-[[(3E)-3-[(4-chlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid
SMILESO=C(O)C(=O)Nc1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccc(Cl)cc1)CC3
InChIInChI=1S/C20H14ClN3O4/c21-13-3-1-11(2-4-13)9-12-7-8-24-17(12)23-16-10-14(22-18(25)20(27)28)5-6-15(16)19(24)26/h1-6,9-10H,7-8H2,(H,22,25)(H,27,28)/b12-9+
InChIKeyARIUSUGFLIILPK-FMIVXFBMSA-N
XLogP3.02
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.80
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3E)-3-[(4-chlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[(3E)-3-[(4-chlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid (CID 13282330) is 2-[[(3E)-3-[(4-chlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[(3E)-3-[(4-chlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[(3E)-3-[(4-chlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid is O=C(O)C(=O)Nc1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccc(Cl)cc1)CC3.
What is the InChIKey of 2-[[(3E)-3-[(4-chlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid?
The InChIKey is ARIUSUGFLIILPK-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H14ClN3O4/c21-13-3-1-11(2-4-13)9-12-7-8-24-17(12)23-16-10-14(22-18(25)20(27)28)5-6-15(16)19(24)26/h1-6,9-10H,7-8H2,(H,22,25)(H,27,28)/b12-9+.
What are the key properties of 2-[[(3E)-3-[(4-chlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid?
2-[[(3E)-3-[(4-chlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid has a molecular weight of 395.80 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3E)-3-[(4-chlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-2-oxoacetic acid is sourced from PubChem (CID 13282330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).