4-benzylsulfanyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indole

C22H16FN5O3S2 — CID 141418051

IUPAC4-benzylsulfanyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indole
SMILESCS(=O)(=O)c1ncc(Oc2nc(SCc3ccccc3)c3c(n2)[nH]c2ccc(F)cc23)cn1
InChIInChI=1S/C22H16FN5O3S2/c1-33(29,30)22-24-10-15(11-25-22)31-21-27-19-18(16-9-14(23)7-8-17(16)26-19)20(28-21)32-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,26,27,28)
InChIKeyMTSQHTSBCNAMPL-UHFFFAOYSA-N
MW481.53 g/mol
LogP4.53
Rot. Bonds6

About 4-benzylsulfanyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indole

4-benzylsulfanyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indole (PubChem CID 141418051) has the molecular formula C22H16FN5O3S2 and a molecular weight of 481.53 g/mol. Its IUPAC name is 4-benzylsulfanyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indole.

Molecular Properties

Compound Name4-benzylsulfanyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indole
PubChem CID141418051
Molecular FormulaC22H16FN5O3S2
Molecular Weight481.53 g/mol
Exact Mass481.07
IUPAC Name4-benzylsulfanyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indole
SMILESCS(=O)(=O)c1ncc(Oc2nc(SCc3ccccc3)c3c(n2)[nH]c2ccc(F)cc23)cn1
InChIInChI=1S/C22H16FN5O3S2/c1-33(29,30)22-24-10-15(11-25-22)31-21-27-19-18(16-9-14(23)7-8-17(16)26-19)20(28-21)32-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,26,27,28)
InChIKeyMTSQHTSBCNAMPL-UHFFFAOYSA-N
XLogP4.53
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indole?
The IUPAC name of 4-benzylsulfanyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indole (CID 141418051) is 4-benzylsulfanyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indole.
What is the SMILES notation for 4-benzylsulfanyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indole?
The canonical SMILES for 4-benzylsulfanyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indole is CS(=O)(=O)c1ncc(Oc2nc(SCc3ccccc3)c3c(n2)[nH]c2ccc(F)cc23)cn1.
What is the InChIKey of 4-benzylsulfanyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indole?
The InChIKey is MTSQHTSBCNAMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O3S2/c1-33(29,30)22-24-10-15(11-25-22)31-21-27-19-18(16-9-14(23)7-8-17(16)26-19)20(28-21)32-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,26,27,28).
What are the key properties of 4-benzylsulfanyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indole?
4-benzylsulfanyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indole has a molecular weight of 481.53 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indole is sourced from PubChem (CID 141418051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).