ethyl 4-[[2-[3-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate

C29H27FN4O5S — CID 6616188

IUPACethyl 4-[[2-[3-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC(=O)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C29H27FN4O5S/c1-2-39-28(38)20-9-13-22(14-10-20)32-26(36)18-40-29-33-24-6-4-3-5-23(24)27(37)34(29)16-15-25(35)31-17-19-7-11-21(30)12-8-19/h3-14H,2,15-18H2,1H3,(H,31,35)(H,32,36)
InChIKeyGZGUDJYPSNLAGG-UHFFFAOYSA-N
MW562.62 g/mol
LogP4.15
Rot. Bonds11

About ethyl 4-[[2-[3-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate

ethyl 4-[[2-[3-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate (PubChem CID 6616188) has the molecular formula C29H27FN4O5S and a molecular weight of 562.62 g/mol. Its IUPAC name is ethyl 4-[[2-[3-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[3-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
PubChem CID6616188
Molecular FormulaC29H27FN4O5S
Molecular Weight562.62 g/mol
Exact Mass562.17
IUPAC Nameethyl 4-[[2-[3-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC(=O)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C29H27FN4O5S/c1-2-39-28(38)20-9-13-22(14-10-20)32-26(36)18-40-29-33-24-6-4-3-5-23(24)27(37)34(29)16-15-25(35)31-17-19-7-11-21(30)12-8-19/h3-14H,2,15-18H2,1H3,(H,31,35)(H,32,36)
InChIKeyGZGUDJYPSNLAGG-UHFFFAOYSA-N
XLogP4.15
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.62
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[2-[3-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 46925087
ethyl 4-[[2-[4-oxo-3-(4-oxo-4-pyrrolidin-1-ylbutyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 22589656
N-[(4-fluorophenyl)methyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329634
ethyl 4-[[2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 46925633
2-[3-[2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 46370273
N-(4-fluorophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7465834
ethyl 4-[[2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 1148940
3-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl-dimethylazanium
CID 7582870
ethyl 4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]sulfamoyl]benzoate
CID 3652710
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 7454990
N-(4-ethoxyphenyl)-2-[4-oxo-3-(2-phenylethyl)quinazolin-2-yl]sulfanylacetamide
CID 4646087
2-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 7582874

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[3-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[3-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate (CID 6616188) is ethyl 4-[[2-[3-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[3-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[3-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC(=O)NCc2ccc(F)cc2)cc1.
What is the InChIKey of ethyl 4-[[2-[3-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is GZGUDJYPSNLAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O5S/c1-2-39-28(38)20-9-13-22(14-10-20)32-26(36)18-40-29-33-24-6-4-3-5-23(24)27(37)34(29)16-15-25(35)31-17-19-7-11-21(30)12-8-19/h3-14H,2,15-18H2,1H3,(H,31,35)(H,32,36).
What are the key properties of ethyl 4-[[2-[3-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate?
ethyl 4-[[2-[3-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 562.62 g/mol, XLogP of 4.15, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[3-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 6616188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).