methyl 3-[2-(5-ethoxycarbonyl-3-methylthiophen-2-yl)ethyl]-6-methoxy-2H-1,4-thiazine-5-carboxylate

C17H21NO5S2 — CID 67625226

IUPACmethyl 3-[2-(5-ethoxycarbonyl-3-methylthiophen-2-yl)ethyl]-6-methoxy-2H-1,4-thiazine-5-carboxylate
SMILESCCOC(=O)c1cc(C)c(CCC2=NC(C(=O)OC)=C(OC)SC2)s1
InChIInChI=1S/C17H21NO5S2/c1-5-23-15(19)13-8-10(2)12(25-13)7-6-11-9-24-17(22-4)14(18-11)16(20)21-3/h8H,5-7,9H2,1-4H3
InChIKeyDBGSXEAIRALZHQ-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.34
Rot. Bonds7

About methyl 3-[2-(5-ethoxycarbonyl-3-methylthiophen-2-yl)ethyl]-6-methoxy-2H-1,4-thiazine-5-carboxylate

methyl 3-[2-(5-ethoxycarbonyl-3-methylthiophen-2-yl)ethyl]-6-methoxy-2H-1,4-thiazine-5-carboxylate (PubChem CID 67625226) has the molecular formula C17H21NO5S2 and a molecular weight of 383.49 g/mol. Its IUPAC name is methyl 3-[2-(5-ethoxycarbonyl-3-methylthiophen-2-yl)ethyl]-6-methoxy-2H-1,4-thiazine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(5-ethoxycarbonyl-3-methylthiophen-2-yl)ethyl]-6-methoxy-2H-1,4-thiazine-5-carboxylate
PubChem CID67625226
Molecular FormulaC17H21NO5S2
Molecular Weight383.49 g/mol
Exact Mass383.09
IUPAC Namemethyl 3-[2-(5-ethoxycarbonyl-3-methylthiophen-2-yl)ethyl]-6-methoxy-2H-1,4-thiazine-5-carboxylate
SMILESCCOC(=O)c1cc(C)c(CCC2=NC(C(=O)OC)=C(OC)SC2)s1
InChIInChI=1S/C17H21NO5S2/c1-5-23-15(19)13-8-10(2)12(25-13)7-6-11-9-24-17(22-4)14(18-11)16(20)21-3/h8H,5-7,9H2,1-4H3
InChIKeyDBGSXEAIRALZHQ-UHFFFAOYSA-N
XLogP3.34
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-[2-(5-ethoxycarbonyl-3-methylthiophen-2-yl)ethyl]-6-methoxy-2H-1,4-thiazine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(5-ethoxycarbonyl-3-methylthiophen-2-yl)ethyl]-6-methoxy-2H-1,4-thiazine-5-carboxylate?
The IUPAC name of methyl 3-[2-(5-ethoxycarbonyl-3-methylthiophen-2-yl)ethyl]-6-methoxy-2H-1,4-thiazine-5-carboxylate (CID 67625226) is methyl 3-[2-(5-ethoxycarbonyl-3-methylthiophen-2-yl)ethyl]-6-methoxy-2H-1,4-thiazine-5-carboxylate.
What is the SMILES notation for methyl 3-[2-(5-ethoxycarbonyl-3-methylthiophen-2-yl)ethyl]-6-methoxy-2H-1,4-thiazine-5-carboxylate?
The canonical SMILES for methyl 3-[2-(5-ethoxycarbonyl-3-methylthiophen-2-yl)ethyl]-6-methoxy-2H-1,4-thiazine-5-carboxylate is CCOC(=O)c1cc(C)c(CCC2=NC(C(=O)OC)=C(OC)SC2)s1.
What is the InChIKey of methyl 3-[2-(5-ethoxycarbonyl-3-methylthiophen-2-yl)ethyl]-6-methoxy-2H-1,4-thiazine-5-carboxylate?
The InChIKey is DBGSXEAIRALZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5S2/c1-5-23-15(19)13-8-10(2)12(25-13)7-6-11-9-24-17(22-4)14(18-11)16(20)21-3/h8H,5-7,9H2,1-4H3.
What are the key properties of methyl 3-[2-(5-ethoxycarbonyl-3-methylthiophen-2-yl)ethyl]-6-methoxy-2H-1,4-thiazine-5-carboxylate?
methyl 3-[2-(5-ethoxycarbonyl-3-methylthiophen-2-yl)ethyl]-6-methoxy-2H-1,4-thiazine-5-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(5-ethoxycarbonyl-3-methylthiophen-2-yl)ethyl]-6-methoxy-2H-1,4-thiazine-5-carboxylate is sourced from PubChem (CID 67625226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).