methyl 3-[4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazinan-2-yl]-1H-indole-6-carboxylate

C20H19N3O3S — CID 3700962

IUPACmethyl 3-[4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazinan-2-yl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3SCCC(=O)N3Cc3ccccn3)c[nH]c2c1
InChIInChI=1S/C20H19N3O3S/c1-26-20(25)13-5-6-15-16(11-22-17(15)10-13)19-23(18(24)7-9-27-19)12-14-4-2-3-8-21-14/h2-6,8,10-11,19,22H,7,9,12H2,1H3
InChIKeyCNGJSMAQJHPUGA-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.51
Rot. Bonds4

About methyl 3-[4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazinan-2-yl]-1H-indole-6-carboxylate

methyl 3-[4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazinan-2-yl]-1H-indole-6-carboxylate (PubChem CID 3700962) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is methyl 3-[4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazinan-2-yl]-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazinan-2-yl]-1H-indole-6-carboxylate
PubChem CID3700962
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Namemethyl 3-[4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazinan-2-yl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3SCCC(=O)N3Cc3ccccn3)c[nH]c2c1
InChIInChI=1S/C20H19N3O3S/c1-26-20(25)13-5-6-15-16(11-22-17(15)10-13)19-23(18(24)7-9-27-19)12-14-4-2-3-8-21-14/h2-6,8,10-11,19,22H,7,9,12H2,1H3
InChIKeyCNGJSMAQJHPUGA-UHFFFAOYSA-N
XLogP3.51
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazinan-2-yl]-1H-indole-6-carboxylate with MolForge

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Related Compounds

methyl 3-[3-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-oxo-1,3-thiazinan-2-yl]-1H-indole-6-carboxylate
CID 3700944
3-(pyridin-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one
CID 3775353
methyl 3-[3-[2-(2-hydroxyethylsulfanyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl]-1H-indole-6-carboxylate
CID 3780470
methyl 3-[3-(2-ethylsulfanylethyl)-4-oxo-1,3-thiazolidin-2-yl]-1H-indole-6-carboxylate
CID 3869284
2-(7-methoxy-1,3-benzodioxol-5-yl)-3-(pyridin-2-ylmethyl)-1,3-thiazinan-4-one
CID 3814309
methyl 3-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)-1H-indole-6-carboxylate
CID 138974121
methyl 3-fluoro-4-(pyridin-2-ylmethoxy)benzoate
CID 69001811
(4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(1H-indol-3-yl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108604224
methyl 3-[(2,4-dioxo-1,3-oxazolidin-5-yl)methyl]-1H-indole-6-carboxylate
CID 70303122
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108604240
methyl 3-[1-(3-aminopropyl)piperidin-4-yl]-1H-indole-6-carboxylate
CID 22909425
methyl 4-chloro-3-[[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]benzoate
CID 55811455

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazinan-2-yl]-1H-indole-6-carboxylate?
The IUPAC name of methyl 3-[4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazinan-2-yl]-1H-indole-6-carboxylate (CID 3700962) is methyl 3-[4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazinan-2-yl]-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 3-[4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazinan-2-yl]-1H-indole-6-carboxylate?
The canonical SMILES for methyl 3-[4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazinan-2-yl]-1H-indole-6-carboxylate is COC(=O)c1ccc2c(C3SCCC(=O)N3Cc3ccccn3)c[nH]c2c1.
What is the InChIKey of methyl 3-[4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazinan-2-yl]-1H-indole-6-carboxylate?
The InChIKey is CNGJSMAQJHPUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-26-20(25)13-5-6-15-16(11-22-17(15)10-13)19-23(18(24)7-9-27-19)12-14-4-2-3-8-21-14/h2-6,8,10-11,19,22H,7,9,12H2,1H3.
What are the key properties of methyl 3-[4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazinan-2-yl]-1H-indole-6-carboxylate?
methyl 3-[4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazinan-2-yl]-1H-indole-6-carboxylate has a molecular weight of 381.46 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazinan-2-yl]-1H-indole-6-carboxylate is sourced from PubChem (CID 3700962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).