methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanoate

C16H20N2O4S — CID 3803285

IUPACmethyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)N1CCS(=O)(=O)CC1
InChIInChI=1S/C16H20N2O4S/c1-22-16(19)15(18-6-8-23(20,21)9-7-18)10-12-11-17-14-5-3-2-4-13(12)14/h2-5,11,15,17H,6-10H2,1H3
InChIKeyOQNDARUVIRHRPW-UHFFFAOYSA-N
MW336.41 g/mol
LogP0.98
Rot. Bonds4

About methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanoate

methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanoate (PubChem CID 3803285) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanoate
PubChem CID3803285
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Namemethyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)N1CCS(=O)(=O)CC1
InChIInChI=1S/C16H20N2O4S/c1-22-16(19)15(18-6-8-23(20,21)9-7-18)10-12-11-17-14-5-3-2-4-13(12)14/h2-5,11,15,17H,6-10H2,1H3
InChIKeyOQNDARUVIRHRPW-UHFFFAOYSA-N
XLogP0.98
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanoate (CID 3803285) is methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanoate is COC(=O)C(Cc1c[nH]c2ccccc12)N1CCS(=O)(=O)CC1.
What is the InChIKey of methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanoate?
The InChIKey is OQNDARUVIRHRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-22-16(19)15(18-6-8-23(20,21)9-7-18)10-12-11-17-14-5-3-2-4-13(12)14/h2-5,11,15,17H,6-10H2,1H3.
What are the key properties of methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanoate?
methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanoate has a molecular weight of 336.41 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 3803285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).