methyl 3-methyl-5-[[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylmethyl]furan-2-carboxylate

C22H19N3O4S — CID 112820207

IUPACmethyl 3-methyl-5-[[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1oc(CSc2nc3ccccc3c(=O)n2Cc2cccnc2)cc1C
InChIInChI=1S/C22H19N3O4S/c1-14-10-16(29-19(14)21(27)28-2)13-30-22-24-18-8-4-3-7-17(18)20(26)25(22)12-15-6-5-9-23-11-15/h3-11H,12-13H2,1-2H3
InChIKeyXIRJCXZCKWGULR-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.82
Rot. Bonds6

About methyl 3-methyl-5-[[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylmethyl]furan-2-carboxylate

methyl 3-methyl-5-[[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylmethyl]furan-2-carboxylate (PubChem CID 112820207) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is methyl 3-methyl-5-[[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-5-[[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylmethyl]furan-2-carboxylate
PubChem CID112820207
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC Namemethyl 3-methyl-5-[[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1oc(CSc2nc3ccccc3c(=O)n2Cc2cccnc2)cc1C
InChIInChI=1S/C22H19N3O4S/c1-14-10-16(29-19(14)21(27)28-2)13-30-22-24-18-8-4-3-7-17(18)20(26)25(22)12-15-6-5-9-23-11-15/h3-11H,12-13H2,1-2H3
InChIKeyXIRJCXZCKWGULR-UHFFFAOYSA-N
XLogP3.82
TPSA87.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-methyl-5-[[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylmethyl]furan-2-carboxylate with MolForge

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Related Compounds

2-[(4-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one
CID 51365215
2-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one
CID 55475917
N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 36827299
N-[(3-chlorophenyl)methyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 55391390
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one
CID 51365218
N,N-bis(2-methylpropyl)-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 27734504
3-(pyridin-3-ylmethyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]quinazolin-4-one
CID 52709325
methyl 5-[[3-(3-methoxy-3-oxopropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate
CID 9066337
3-(pyridin-3-ylmethyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 32785497
2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 51236261
N-(2-methylpropyl)-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylpropanamide
CID 46625010
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 18098591

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-5-[[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 3-methyl-5-[[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylmethyl]furan-2-carboxylate (CID 112820207) is methyl 3-methyl-5-[[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-methyl-5-[[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-methyl-5-[[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylmethyl]furan-2-carboxylate is COC(=O)c1oc(CSc2nc3ccccc3c(=O)n2Cc2cccnc2)cc1C.
What is the InChIKey of methyl 3-methyl-5-[[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylmethyl]furan-2-carboxylate?
The InChIKey is XIRJCXZCKWGULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S/c1-14-10-16(29-19(14)21(27)28-2)13-30-22-24-18-8-4-3-7-17(18)20(26)25(22)12-15-6-5-9-23-11-15/h3-11H,12-13H2,1-2H3.
What are the key properties of methyl 3-methyl-5-[[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylmethyl]furan-2-carboxylate?
methyl 3-methyl-5-[[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylmethyl]furan-2-carboxylate has a molecular weight of 421.48 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-5-[[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 112820207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).