ethyl 2-[3-(4-fluorophenyl)-7-(furan-2-ylmethylcarbamoyl)-4-oxoquinazolin-2-yl]sulfanylacetate

C24H20FN3O5S — CID 3241807

IUPACethyl 2-[3-(4-fluorophenyl)-7-(furan-2-ylmethylcarbamoyl)-4-oxoquinazolin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc2cc(C(=O)NCc3ccco3)ccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C24H20FN3O5S/c1-2-32-21(29)14-34-24-27-20-12-15(22(30)26-13-18-4-3-11-33-18)5-10-19(20)23(31)28(24)17-8-6-16(25)7-9-17/h3-12H,2,13-14H2,1H3,(H,26,30)
InChIKeyDPFJZIONMZKUCO-UHFFFAOYSA-N
MW481.51 g/mol
LogP3.70
Rot. Bonds8

About ethyl 2-[3-(4-fluorophenyl)-7-(furan-2-ylmethylcarbamoyl)-4-oxoquinazolin-2-yl]sulfanylacetate

ethyl 2-[3-(4-fluorophenyl)-7-(furan-2-ylmethylcarbamoyl)-4-oxoquinazolin-2-yl]sulfanylacetate (PubChem CID 3241807) has the molecular formula C24H20FN3O5S and a molecular weight of 481.51 g/mol. Its IUPAC name is ethyl 2-[3-(4-fluorophenyl)-7-(furan-2-ylmethylcarbamoyl)-4-oxoquinazolin-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-fluorophenyl)-7-(furan-2-ylmethylcarbamoyl)-4-oxoquinazolin-2-yl]sulfanylacetate
PubChem CID3241807
Molecular FormulaC24H20FN3O5S
Molecular Weight481.51 g/mol
Exact Mass481.11
IUPAC Nameethyl 2-[3-(4-fluorophenyl)-7-(furan-2-ylmethylcarbamoyl)-4-oxoquinazolin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc2cc(C(=O)NCc3ccco3)ccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C24H20FN3O5S/c1-2-32-21(29)14-34-24-27-20-12-15(22(30)26-13-18-4-3-11-33-18)5-10-19(20)23(31)28(24)17-8-6-16(25)7-9-17/h3-12H,2,13-14H2,1H3,(H,26,30)
InChIKeyDPFJZIONMZKUCO-UHFFFAOYSA-N
XLogP3.70
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-{5-[(4-fluorobenzyl)thio]-3-oxo-2,3-dihydroimidazo[1,2-c]quinazolin-2-yl}-N-(2-furylmethyl)acetamide
CID 3243352
2-Allylsulfanyl-3-furan-2-ylmethyl-3H-quinazolin-4-one
CID 331177
Ethyl [(3-{6-[(2-furylmethyl)amino]-6-oxohexyl}-4-oxo-3,4-dihydroquinazolin-2-yl)thio]acetate
CID 3245433
CID 9894278
CID 9894278
benzyl N-[(1S)-2-[4-[(2Z)-2-(3-fluorophenyl)imino-3-(2-furylmethyl)-4-oxo-thiazolidin-5-yl]anilino]-1-methyl-2-oxo-ethyl]carbamate
CID 10031254
benzyl N-[(2S)-1-[3-[2-(3-fluorophenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate
CID 58806374
N-Furan-2-ylmethyl-2-(4-oxo-3-phenyl-3,4-dihydro-quinazolin-2-ylsulfanyl)-acetamide
CID 644437
Furan-2-carboxylic acid {3-[2-(3-butyl-4-oxo-3,4-dihydro-quinazolin-2-ylsulfanyl)-acetylamino]-4-methyl-phenyl}-amide
CID 651051
N-[4-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-2-methoxyphenyl]furan-2-carboxamide
CID 651650
2-Benzylsulfanyl-3-furan-2-ylmethyl-3H-quinazolin-4-one
CID 652975
3-(4-fluorophenyl)-2-{[(2-furylmethyl)amino]methyl}-4(3H)-quinazolinone
CID 849813
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 864523

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-fluorophenyl)-7-(furan-2-ylmethylcarbamoyl)-4-oxoquinazolin-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[3-(4-fluorophenyl)-7-(furan-2-ylmethylcarbamoyl)-4-oxoquinazolin-2-yl]sulfanylacetate (CID 3241807) is ethyl 2-[3-(4-fluorophenyl)-7-(furan-2-ylmethylcarbamoyl)-4-oxoquinazolin-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[3-(4-fluorophenyl)-7-(furan-2-ylmethylcarbamoyl)-4-oxoquinazolin-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[3-(4-fluorophenyl)-7-(furan-2-ylmethylcarbamoyl)-4-oxoquinazolin-2-yl]sulfanylacetate is CCOC(=O)CSc1nc2cc(C(=O)NCc3ccco3)ccc2c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[3-(4-fluorophenyl)-7-(furan-2-ylmethylcarbamoyl)-4-oxoquinazolin-2-yl]sulfanylacetate?
The InChIKey is DPFJZIONMZKUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O5S/c1-2-32-21(29)14-34-24-27-20-12-15(22(30)26-13-18-4-3-11-33-18)5-10-19(20)23(31)28(24)17-8-6-16(25)7-9-17/h3-12H,2,13-14H2,1H3,(H,26,30).
What are the key properties of ethyl 2-[3-(4-fluorophenyl)-7-(furan-2-ylmethylcarbamoyl)-4-oxoquinazolin-2-yl]sulfanylacetate?
ethyl 2-[3-(4-fluorophenyl)-7-(furan-2-ylmethylcarbamoyl)-4-oxoquinazolin-2-yl]sulfanylacetate has a molecular weight of 481.51 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-fluorophenyl)-7-(furan-2-ylmethylcarbamoyl)-4-oxoquinazolin-2-yl]sulfanylacetate is sourced from PubChem (CID 3241807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).