methyl 1-(5-methylpyrimidin-2-yl)-3-methylsulfinylindole-6-carboxylate

C16H15N3O3S — CID 158911751

IUPACmethyl 1-(5-methylpyrimidin-2-yl)-3-methylsulfinylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(S(C)=O)cn(-c3ncc(C)cn3)c2c1
InChIInChI=1S/C16H15N3O3S/c1-10-7-17-16(18-8-10)19-9-14(23(3)21)12-5-4-11(6-13(12)19)15(20)22-2/h4-9H,1-3H3
InChIKeyZHORYFHCAPUTFS-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.25
Rot. Bonds3

About methyl 1-(5-methylpyrimidin-2-yl)-3-methylsulfinylindole-6-carboxylate

methyl 1-(5-methylpyrimidin-2-yl)-3-methylsulfinylindole-6-carboxylate (PubChem CID 158911751) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is methyl 1-(5-methylpyrimidin-2-yl)-3-methylsulfinylindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-methylpyrimidin-2-yl)-3-methylsulfinylindole-6-carboxylate
PubChem CID158911751
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Namemethyl 1-(5-methylpyrimidin-2-yl)-3-methylsulfinylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(S(C)=O)cn(-c3ncc(C)cn3)c2c1
InChIInChI=1S/C16H15N3O3S/c1-10-7-17-16(18-8-10)19-9-14(23(3)21)12-5-4-11(6-13(12)19)15(20)22-2/h4-9H,1-3H3
InChIKeyZHORYFHCAPUTFS-UHFFFAOYSA-N
XLogP2.25
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-Dimethylcarbamoyl-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzenesulfonyl]-1H-indole-4-carboxylic acid methyl ester
CID 10768575
Methyl 4-[(2-{[(3-methylphenyl)methyl]sulfanyl}-3H-imidazo[4,5-C]pyridin-3-YL)methyl]benzoate
CID 16011264
methyl 4-(1H-imidazo[4,5-c]pyridin-1-ylmethyl)benzoate
CID 852091
Methyl 4-amino-2-butyl-1-(2-methylsulfanylethyl)imidazo[4,5-c]quinoline-7-carboxylate
CID 130289620
Methyl 4-amino-2-butyl-1-(3-methylsulfanylpropyl)imidazo[4,5-c]quinoline-7-carboxylate
CID 130289845
methyl 4-({[3-(4-fluorobenzyl)-3H-imidazo[4,5-c]pyridin-2-yl]thio}methyl)benzoate
CID 16011364
Methyl 4-{[2-(benzylsulfanyl)-3H-imidazo[4,5-C]pyridin-3-YL]methyl}benzoate
CID 16011262
methyl 4-({2-[(2-fluorobenzyl)thio]-3H-imidazo[4,5-c]pyridin-3-yl}methyl)benzoate
CID 16011311
Methyl 4-[(2-{[(4-fluorophenyl)methyl]sulfanyl}-3H-imidazo[4,5-C]pyridin-3-YL)methyl]benzoate
CID 16011258
methyl 3-[2-[2-(dimethylamino)ethylsulfanyl]pyrimidin-4-yl]-1H-indole-6-carboxylate
CID 56659516
Methyl 4-[[2-(cyclohexylmethylsulfanyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzoate
CID 177374220
Ethyl 4-[[2-(cyclohexylmethylsulfanyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzoate
CID 177374221

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-methylpyrimidin-2-yl)-3-methylsulfinylindole-6-carboxylate?
The IUPAC name of methyl 1-(5-methylpyrimidin-2-yl)-3-methylsulfinylindole-6-carboxylate (CID 158911751) is methyl 1-(5-methylpyrimidin-2-yl)-3-methylsulfinylindole-6-carboxylate.
What is the SMILES notation for methyl 1-(5-methylpyrimidin-2-yl)-3-methylsulfinylindole-6-carboxylate?
The canonical SMILES for methyl 1-(5-methylpyrimidin-2-yl)-3-methylsulfinylindole-6-carboxylate is COC(=O)c1ccc2c(S(C)=O)cn(-c3ncc(C)cn3)c2c1.
What is the InChIKey of methyl 1-(5-methylpyrimidin-2-yl)-3-methylsulfinylindole-6-carboxylate?
The InChIKey is ZHORYFHCAPUTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-10-7-17-16(18-8-10)19-9-14(23(3)21)12-5-4-11(6-13(12)19)15(20)22-2/h4-9H,1-3H3.
What are the key properties of methyl 1-(5-methylpyrimidin-2-yl)-3-methylsulfinylindole-6-carboxylate?
methyl 1-(5-methylpyrimidin-2-yl)-3-methylsulfinylindole-6-carboxylate has a molecular weight of 329.38 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-methylpyrimidin-2-yl)-3-methylsulfinylindole-6-carboxylate is sourced from PubChem (CID 158911751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).