dimethyl 3-(3-methylsulfanyl-1H-indol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C17H18N2O5S — CID 168635012

IUPACdimethyl 3-(3-methylsulfanyl-1H-indol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3[nH]cc(SC)c3c2)COC1
InChIInChI=1S/C17H18N2O5S/c1-22-16(20)12-8-24-9-19(15(12)17(21)23-2)10-4-5-13-11(6-10)14(25-3)7-18-13/h4-7,18H,8-9H2,1-3H3
InChIKeyDXDNOCJMNXRTAU-UHFFFAOYSA-N
MW362.41 g/mol
LogP2.28
Rot. Bonds4

About dimethyl 3-(3-methylsulfanyl-1H-indol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-(3-methylsulfanyl-1H-indol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168635012) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is dimethyl 3-(3-methylsulfanyl-1H-indol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(3-methylsulfanyl-1H-indol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168635012
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Namedimethyl 3-(3-methylsulfanyl-1H-indol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3[nH]cc(SC)c3c2)COC1
InChIInChI=1S/C17H18N2O5S/c1-22-16(20)12-8-24-9-19(15(12)17(21)23-2)10-4-5-13-11(6-10)14(25-3)7-18-13/h4-7,18H,8-9H2,1-3H3
InChIKeyDXDNOCJMNXRTAU-UHFFFAOYSA-N
XLogP2.28
TPSA80.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dimethyl 3-(3-methylsulfanyl-1H-indol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 3-(4-methyl-2-oxo-1H-quinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634020
dimethyl 3-(4-chloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631595
dimethyl 3-(2-tert-butyl-1H-indol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632766
dimethyl 3-(4-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 102280773
dimethyl 3-(3,5-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636026
dimethyl 3-(2-oxo-1,3-dihydroinden-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635496
dimethyl 3-(3,4-dinitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635198
dimethyl 3-[3-(2,2-difluoroethoxy)-4-methoxyphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635101
dimethyl 3-[3-chloro-4-(dimethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632059
dimethyl 3-(3-ethoxycarbonyl-4-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631851
4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzenesulfonic acid
CID 168601317
dimethyl 3-(4-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600795

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(3-methylsulfanyl-1H-indol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(3-methylsulfanyl-1H-indol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168635012) is dimethyl 3-(3-methylsulfanyl-1H-indol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(3-methylsulfanyl-1H-indol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(3-methylsulfanyl-1H-indol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc3[nH]cc(SC)c3c2)COC1.
What is the InChIKey of dimethyl 3-(3-methylsulfanyl-1H-indol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is DXDNOCJMNXRTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-22-16(20)12-8-24-9-19(15(12)17(21)23-2)10-4-5-13-11(6-10)14(25-3)7-18-13/h4-7,18H,8-9H2,1-3H3.
What are the key properties of dimethyl 3-(3-methylsulfanyl-1H-indol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(3-methylsulfanyl-1H-indol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 362.41 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(3-methylsulfanyl-1H-indol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168635012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).