methyl 5-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanylmethyl]furan-2-carboxylate

C23H16FN3O4S — CID 16807916

IUPACmethyl 5-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccccc2F)o1
InChIInChI=1S/C23H16FN3O4S/c1-30-22(29)18-11-10-13(31-18)12-32-23-26-19-14-6-2-4-8-16(14)25-20(19)21(28)27(23)17-9-5-3-7-15(17)24/h2-11,25H,12H2,1H3
InChIKeyPCJKNQARBPFXAM-UHFFFAOYSA-N
MW449.46 g/mol
LogP4.68
Rot. Bonds5

About methyl 5-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanylmethyl]furan-2-carboxylate

methyl 5-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanylmethyl]furan-2-carboxylate (PubChem CID 16807916) has the molecular formula C23H16FN3O4S and a molecular weight of 449.46 g/mol. Its IUPAC name is methyl 5-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanylmethyl]furan-2-carboxylate
PubChem CID16807916
Molecular FormulaC23H16FN3O4S
Molecular Weight449.46 g/mol
Exact Mass449.08
IUPAC Namemethyl 5-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccccc2F)o1
InChIInChI=1S/C23H16FN3O4S/c1-30-22(29)18-11-10-13(31-18)12-32-23-26-19-14-6-2-4-8-16(14)25-20(19)21(28)27(23)17-9-5-3-7-15(17)24/h2-11,25H,12H2,1H3
InChIKeyPCJKNQARBPFXAM-UHFFFAOYSA-N
XLogP4.68
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanylmethyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 5-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanylmethyl]furan-2-carboxylate
CID 7501534
methyl 5-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanylmethyl]furan-2-carboxylate
CID 23819936
methyl 5-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanylmethyl]furan-2-carboxylate
CID 7501629
3-(2-fluorophenyl)-2-(2-oxopropylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7501370
2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetic acid
CID 7501369
3-(2-fluorophenyl)-2-(2-methoxyethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7501356
3-(2-fluorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one
CID 16816589
3-(2-fluorophenyl)-2-(naphthalen-1-ylmethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
CID 43936296
benzyl 2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate
CID 16816581
2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 16816502
3-(2-fluorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one
CID 16816507
3-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 5214982

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanylmethyl]furan-2-carboxylate (CID 16807916) is methyl 5-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccccc2F)o1.
What is the InChIKey of methyl 5-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanylmethyl]furan-2-carboxylate?
The InChIKey is PCJKNQARBPFXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3O4S/c1-30-22(29)18-11-10-13(31-18)12-32-23-26-19-14-6-2-4-8-16(14)25-20(19)21(28)27(23)17-9-5-3-7-15(17)24/h2-11,25H,12H2,1H3.
What are the key properties of methyl 5-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanylmethyl]furan-2-carboxylate?
methyl 5-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanylmethyl]furan-2-carboxylate has a molecular weight of 449.46 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 16807916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).