(3E)-3-[[5-(4-fluorophenyl)thiophen-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid

C23H15FN2O3S — CID 24604627

IUPAC(3E)-3-[[5-(4-fluorophenyl)thiophen-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccc(-c2ccc(F)cc2)s1)CC3
InChIInChI=1S/C23H15FN2O3S/c24-16-4-1-13(2-5-16)20-8-6-17(30-20)11-14-9-10-26-21(14)25-19-12-15(23(28)29)3-7-18(19)22(26)27/h1-8,11-12H,9-10H2,(H,28,29)/b14-11+
InChIKeyGNFYFNLCUNNEKF-SDNWHVSQSA-N
MW418.45 g/mol
LogP4.91
Rot. Bonds3

About (3E)-3-[[5-(4-fluorophenyl)thiophen-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid

(3E)-3-[[5-(4-fluorophenyl)thiophen-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid (PubChem CID 24604627) has the molecular formula C23H15FN2O3S and a molecular weight of 418.45 g/mol. Its IUPAC name is (3E)-3-[[5-(4-fluorophenyl)thiophen-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid.

Molecular Properties

Compound Name(3E)-3-[[5-(4-fluorophenyl)thiophen-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
PubChem CID24604627
Molecular FormulaC23H15FN2O3S
Molecular Weight418.45 g/mol
Exact Mass418.08
IUPAC Name(3E)-3-[[5-(4-fluorophenyl)thiophen-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccc(-c2ccc(F)cc2)s1)CC3
InChIInChI=1S/C23H15FN2O3S/c24-16-4-1-13(2-5-16)20-8-6-17(30-20)11-14-9-10-26-21(14)25-19-12-15(23(28)29)3-7-18(19)22(26)27/h1-8,11-12H,9-10H2,(H,28,29)/b14-11+
InChIKeyGNFYFNLCUNNEKF-SDNWHVSQSA-N
XLogP4.91
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[5-(4-fluorophenyl)thiophen-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
The IUPAC name of (3E)-3-[[5-(4-fluorophenyl)thiophen-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid (CID 24604627) is (3E)-3-[[5-(4-fluorophenyl)thiophen-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid.
What is the SMILES notation for (3E)-3-[[5-(4-fluorophenyl)thiophen-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
The canonical SMILES for (3E)-3-[[5-(4-fluorophenyl)thiophen-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid is O=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccc(-c2ccc(F)cc2)s1)CC3.
What is the InChIKey of (3E)-3-[[5-(4-fluorophenyl)thiophen-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
The InChIKey is GNFYFNLCUNNEKF-SDNWHVSQSA-N. The full InChI is InChI=1S/C23H15FN2O3S/c24-16-4-1-13(2-5-16)20-8-6-17(30-20)11-14-9-10-26-21(14)25-19-12-15(23(28)29)3-7-18(19)22(26)27/h1-8,11-12H,9-10H2,(H,28,29)/b14-11+.
What are the key properties of (3E)-3-[[5-(4-fluorophenyl)thiophen-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
(3E)-3-[[5-(4-fluorophenyl)thiophen-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid has a molecular weight of 418.45 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[5-(4-fluorophenyl)thiophen-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid is sourced from PubChem (CID 24604627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).