methyl (6S)-6-[2-(5-ethoxycarbonyl-3-methylthiophen-2-yl)ethyl]-3-methoxythiomorpholine-2-carboxylate

C17H25NO5S2 — CID 10786454

IUPACmethyl (6S)-6-[2-(5-ethoxycarbonyl-3-methylthiophen-2-yl)ethyl]-3-methoxythiomorpholine-2-carboxylate
SMILESCCOC(=O)c1cc(C)c(CC[C@H]2CNC(OC)C(C(=O)OC)S2)s1
InChIInChI=1S/C17H25NO5S2/c1-5-23-16(19)13-8-10(2)12(25-13)7-6-11-9-18-15(21-3)14(24-11)17(20)22-4/h8,11,14-15,18H,5-7,9H2,1-4H3/t11-,14?,15?/m0/s1
InChIKeyQOGCPXPODMBEOW-QGLTVNCISA-N
MW387.52 g/mol
LogP2.38
Rot. Bonds7

About methyl (6S)-6-[2-(5-ethoxycarbonyl-3-methylthiophen-2-yl)ethyl]-3-methoxythiomorpholine-2-carboxylate

methyl (6S)-6-[2-(5-ethoxycarbonyl-3-methylthiophen-2-yl)ethyl]-3-methoxythiomorpholine-2-carboxylate (PubChem CID 10786454) has the molecular formula C17H25NO5S2 and a molecular weight of 387.52 g/mol. Its IUPAC name is methyl (6S)-6-[2-(5-ethoxycarbonyl-3-methylthiophen-2-yl)ethyl]-3-methoxythiomorpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-6-[2-(5-ethoxycarbonyl-3-methylthiophen-2-yl)ethyl]-3-methoxythiomorpholine-2-carboxylate
PubChem CID10786454
Molecular FormulaC17H25NO5S2
Molecular Weight387.52 g/mol
Exact Mass387.12
IUPAC Namemethyl (6S)-6-[2-(5-ethoxycarbonyl-3-methylthiophen-2-yl)ethyl]-3-methoxythiomorpholine-2-carboxylate
SMILESCCOC(=O)c1cc(C)c(CC[C@H]2CNC(OC)C(C(=O)OC)S2)s1
InChIInChI=1S/C17H25NO5S2/c1-5-23-16(19)13-8-10(2)12(25-13)7-6-11-9-18-15(21-3)14(24-11)17(20)22-4/h8,11,14-15,18H,5-7,9H2,1-4H3/t11-,14?,15?/m0/s1
InChIKeyQOGCPXPODMBEOW-QGLTVNCISA-N
XLogP2.38
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (6S)-6-[2-(5-ethoxycarbonylthiophen-2-yl)ethyl]-3-oxothiomorpholine-2-carboxylate
CID 10832183
methyl 3-[2-(5-ethoxycarbonyl-3-methylthiophen-2-yl)ethyl]-6-methoxy-2H-1,4-thiazine-5-carboxylate
CID 67625226
ethyl 5-[(3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-methylthiophene-2-carboxylate
CID 10498557
ethyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 42582900
ethyl 4-hydroxy-5-methylthiophene-2-carboxylate
CID 588232
ethyl 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxylate;hydrochloride
CID 66523915
diethyl thieno[2,3-b]thiophene-2,5-dicarboxylate
CID 11033401
ethyl 5,6,7-trimethyl-1-benzothiophene-2-carboxylate
CID 158313823
ethyl 2-[(5-ethyl-4-methylthiophene-2-carbonyl)amino]acetate
CID 60728044
5-[2-[(6R)-2-amino-4-oxo-3,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]-4-methylthiophene-2-carboxylic acid
CID 135467755
ethyl 4-amino-5-methylthiophene-2-carboxylate
CID 61310193
diethyl 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate
CID 11290764

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-[2-(5-ethoxycarbonyl-3-methylthiophen-2-yl)ethyl]-3-methoxythiomorpholine-2-carboxylate?
The IUPAC name of methyl (6S)-6-[2-(5-ethoxycarbonyl-3-methylthiophen-2-yl)ethyl]-3-methoxythiomorpholine-2-carboxylate (CID 10786454) is methyl (6S)-6-[2-(5-ethoxycarbonyl-3-methylthiophen-2-yl)ethyl]-3-methoxythiomorpholine-2-carboxylate.
What is the SMILES notation for methyl (6S)-6-[2-(5-ethoxycarbonyl-3-methylthiophen-2-yl)ethyl]-3-methoxythiomorpholine-2-carboxylate?
The canonical SMILES for methyl (6S)-6-[2-(5-ethoxycarbonyl-3-methylthiophen-2-yl)ethyl]-3-methoxythiomorpholine-2-carboxylate is CCOC(=O)c1cc(C)c(CC[C@H]2CNC(OC)C(C(=O)OC)S2)s1.
What is the InChIKey of methyl (6S)-6-[2-(5-ethoxycarbonyl-3-methylthiophen-2-yl)ethyl]-3-methoxythiomorpholine-2-carboxylate?
The InChIKey is QOGCPXPODMBEOW-QGLTVNCISA-N. The full InChI is InChI=1S/C17H25NO5S2/c1-5-23-16(19)13-8-10(2)12(25-13)7-6-11-9-18-15(21-3)14(24-11)17(20)22-4/h8,11,14-15,18H,5-7,9H2,1-4H3/t11-,14?,15?/m0/s1.
What are the key properties of methyl (6S)-6-[2-(5-ethoxycarbonyl-3-methylthiophen-2-yl)ethyl]-3-methoxythiomorpholine-2-carboxylate?
methyl (6S)-6-[2-(5-ethoxycarbonyl-3-methylthiophen-2-yl)ethyl]-3-methoxythiomorpholine-2-carboxylate has a molecular weight of 387.52 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-[2-(5-ethoxycarbonyl-3-methylthiophen-2-yl)ethyl]-3-methoxythiomorpholine-2-carboxylate is sourced from PubChem (CID 10786454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).