[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid

C24H19FN6O3S2 — CID 118340240

IUPAC[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid
SMILESCSc1ncc(Oc2nc(SCc3ccccc3)c3c(n2)[nH]c2c(N(C)C(=O)O)cc(F)cc23)cn1
InChIInChI=1S/C24H19FN6O3S2/c1-31(24(32)33)17-9-14(25)8-16-18-20(28-19(16)17)29-22(34-15-10-26-23(35-2)27-11-15)30-21(18)36-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,32,33)(H,28,29,30)
InChIKeyVIPNULRDAFVADZ-UHFFFAOYSA-N
MW522.59 g/mol
LogP5.96
Rot. Bonds7

About [4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid

[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid (PubChem CID 118340240) has the molecular formula C24H19FN6O3S2 and a molecular weight of 522.59 g/mol. Its IUPAC name is [4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid
PubChem CID118340240
Molecular FormulaC24H19FN6O3S2
Molecular Weight522.59 g/mol
Exact Mass522.09
IUPAC Name[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid
SMILESCSc1ncc(Oc2nc(SCc3ccccc3)c3c(n2)[nH]c2c(N(C)C(=O)O)cc(F)cc23)cn1
InChIInChI=1S/C24H19FN6O3S2/c1-31(24(32)33)17-9-14(25)8-16-18-20(28-19(16)17)29-22(34-15-10-26-23(35-2)27-11-15)30-21(18)36-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,32,33)(H,28,29,30)
InChIKeyVIPNULRDAFVADZ-UHFFFAOYSA-N
XLogP5.96
TPSA117.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.59
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid?
The IUPAC name of [4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid (CID 118340240) is [4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid.
What is the SMILES notation for [4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid?
The canonical SMILES for [4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid is CSc1ncc(Oc2nc(SCc3ccccc3)c3c(n2)[nH]c2c(N(C)C(=O)O)cc(F)cc23)cn1.
What is the InChIKey of [4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid?
The InChIKey is VIPNULRDAFVADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN6O3S2/c1-31(24(32)33)17-9-14(25)8-16-18-20(28-19(16)17)29-22(34-15-10-26-23(35-2)27-11-15)30-21(18)36-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,32,33)(H,28,29,30).
What are the key properties of [4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid?
[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid has a molecular weight of 522.59 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid is sourced from PubChem (CID 118340240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).