2-(2-fluorophenyl)sulfanylethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate

C20H17FN2O3S — CID 8525997

IUPAC2-(2-fluorophenyl)sulfanylethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESO=C(OCCSc1ccccc1F)c1ccc2c(=O)n3c(nc2c1)CCC3
InChIInChI=1S/C20H17FN2O3S/c21-15-4-1-2-5-17(15)27-11-10-26-20(25)13-7-8-14-16(12-13)22-18-6-3-9-23(18)19(14)24/h1-2,4-5,7-8,12H,3,6,9-11H2
InChIKeyWDEQILIOJYFXDK-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.43
Rot. Bonds5

About 2-(2-fluorophenyl)sulfanylethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate

2-(2-fluorophenyl)sulfanylethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (PubChem CID 8525997) has the molecular formula C20H17FN2O3S and a molecular weight of 384.43 g/mol. Its IUPAC name is 2-(2-fluorophenyl)sulfanylethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.

Molecular Properties

Compound Name2-(2-fluorophenyl)sulfanylethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
PubChem CID8525997
Molecular FormulaC20H17FN2O3S
Molecular Weight384.43 g/mol
Exact Mass384.09
IUPAC Name2-(2-fluorophenyl)sulfanylethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESO=C(OCCSc1ccccc1F)c1ccc2c(=O)n3c(nc2c1)CCC3
InChIInChI=1S/C20H17FN2O3S/c21-15-4-1-2-5-17(15)27-11-10-26-20(25)13-7-8-14-16(12-13)22-18-6-3-9-23(18)19(14)24/h1-2,4-5,7-8,12H,3,6,9-11H2
InChIKeyWDEQILIOJYFXDK-UHFFFAOYSA-N
XLogP3.43
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2-fluorophenyl)sulfanylethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate with MolForge

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Related Compounds

[2-(2-fluoroanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 2536282
2-methylpropyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 9362949
ethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate;hydrochloride
CID 13171282
2-phenoxyethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2647097
2-(1,3-dioxoisoindol-2-yl)ethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2644736
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 2539361
(2-methylphenyl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8525977
[2-(2-chlorophenyl)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8525860
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 2538896
(3,4-difluorophenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 24980602
N-(2-fluorophenyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 8780410
2-(4-cyanophenoxy)ethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 17483423

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)sulfanylethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The IUPAC name of 2-(2-fluorophenyl)sulfanylethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (CID 8525997) is 2-(2-fluorophenyl)sulfanylethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.
What is the SMILES notation for 2-(2-fluorophenyl)sulfanylethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The canonical SMILES for 2-(2-fluorophenyl)sulfanylethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is O=C(OCCSc1ccccc1F)c1ccc2c(=O)n3c(nc2c1)CCC3.
What is the InChIKey of 2-(2-fluorophenyl)sulfanylethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The InChIKey is WDEQILIOJYFXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O3S/c21-15-4-1-2-5-17(15)27-11-10-26-20(25)13-7-8-14-16(12-13)22-18-6-3-9-23(18)19(14)24/h1-2,4-5,7-8,12H,3,6,9-11H2.
What are the key properties of 2-(2-fluorophenyl)sulfanylethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
2-(2-fluorophenyl)sulfanylethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate has a molecular weight of 384.43 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)sulfanylethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is sourced from PubChem (CID 8525997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).