methyl (6S)-6-[2-(5-ethoxycarbonylthiophen-2-yl)ethyl]-3-oxothiomorpholine-2-carboxylate

C15H19NO5S2 — CID 10832183

IUPACmethyl (6S)-6-[2-(5-ethoxycarbonylthiophen-2-yl)ethyl]-3-oxothiomorpholine-2-carboxylate
SMILESCCOC(=O)c1ccc(CC[C@H]2CNC(=O)C(C(=O)OC)S2)s1
InChIInChI=1S/C15H19NO5S2/c1-3-21-14(18)11-7-6-9(22-11)4-5-10-8-16-13(17)12(23-10)15(19)20-2/h6-7,10,12H,3-5,8H2,1-2H3,(H,16,17)/t10-,12?/m0/s1
InChIKeyQSZKXQIGVNNKPB-NUHJPDEHSA-N
MW357.45 g/mol
LogP1.63
Rot. Bonds6

About methyl (6S)-6-[2-(5-ethoxycarbonylthiophen-2-yl)ethyl]-3-oxothiomorpholine-2-carboxylate

methyl (6S)-6-[2-(5-ethoxycarbonylthiophen-2-yl)ethyl]-3-oxothiomorpholine-2-carboxylate (PubChem CID 10832183) has the molecular formula C15H19NO5S2 and a molecular weight of 357.45 g/mol. Its IUPAC name is methyl (6S)-6-[2-(5-ethoxycarbonylthiophen-2-yl)ethyl]-3-oxothiomorpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-6-[2-(5-ethoxycarbonylthiophen-2-yl)ethyl]-3-oxothiomorpholine-2-carboxylate
PubChem CID10832183
Molecular FormulaC15H19NO5S2
Molecular Weight357.45 g/mol
Exact Mass357.07
IUPAC Namemethyl (6S)-6-[2-(5-ethoxycarbonylthiophen-2-yl)ethyl]-3-oxothiomorpholine-2-carboxylate
SMILESCCOC(=O)c1ccc(CC[C@H]2CNC(=O)C(C(=O)OC)S2)s1
InChIInChI=1S/C15H19NO5S2/c1-3-21-14(18)11-7-6-9(22-11)4-5-10-8-16-13(17)12(23-10)15(19)20-2/h6-7,10,12H,3-5,8H2,1-2H3,(H,16,17)/t10-,12?/m0/s1
InChIKeyQSZKXQIGVNNKPB-NUHJPDEHSA-N
XLogP1.63
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-hexylthiophene-2-carboxylate
CID 142697334
2-(5-ethoxycarbonylthiophen-2-yl)ethanethioic S-acid
CID 57468309
methyl (6S)-6-[2-(5-ethoxycarbonyl-3-methylthiophen-2-yl)ethyl]-3-methoxythiomorpholine-2-carboxylate
CID 10786454
ethyl 5-(3-diethoxyphosphoryl-3,3-dimethoxypropyl)thiophene-2-carboxylate
CID 57000724
ethyl 5-(8-hydroxyoctyl)thiophene-2-carboxylate
CID 67485458
(5-ethoxycarbonylthiophen-2-yl)methylphosphonic acid
CID 22992397
methyl 5-propylthiophene-2-carboxylate
CID 14933665
(5-ethoxycarbonylthiophen-2-yl)methanesulfinic acid
CID 174550421
methyl 5-[[(3aS,6aS)-3-oxo-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]thiophene-2-carboxylate
CID 164692786
ethyl 5-(5-hydroxy-4-methylpentyl)thiophene-2-carboxylate
CID 67485049
formic acid;methyl 5-[[(3aS,6aS)-3-oxo-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]thiophene-2-carboxylate
CID 171316877
(5-ethoxycarbonylthiophen-2-yl)methoxy-hydroxy-oxophosphanium
CID 70003605

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-[2-(5-ethoxycarbonylthiophen-2-yl)ethyl]-3-oxothiomorpholine-2-carboxylate?
The IUPAC name of methyl (6S)-6-[2-(5-ethoxycarbonylthiophen-2-yl)ethyl]-3-oxothiomorpholine-2-carboxylate (CID 10832183) is methyl (6S)-6-[2-(5-ethoxycarbonylthiophen-2-yl)ethyl]-3-oxothiomorpholine-2-carboxylate.
What is the SMILES notation for methyl (6S)-6-[2-(5-ethoxycarbonylthiophen-2-yl)ethyl]-3-oxothiomorpholine-2-carboxylate?
The canonical SMILES for methyl (6S)-6-[2-(5-ethoxycarbonylthiophen-2-yl)ethyl]-3-oxothiomorpholine-2-carboxylate is CCOC(=O)c1ccc(CC[C@H]2CNC(=O)C(C(=O)OC)S2)s1.
What is the InChIKey of methyl (6S)-6-[2-(5-ethoxycarbonylthiophen-2-yl)ethyl]-3-oxothiomorpholine-2-carboxylate?
The InChIKey is QSZKXQIGVNNKPB-NUHJPDEHSA-N. The full InChI is InChI=1S/C15H19NO5S2/c1-3-21-14(18)11-7-6-9(22-11)4-5-10-8-16-13(17)12(23-10)15(19)20-2/h6-7,10,12H,3-5,8H2,1-2H3,(H,16,17)/t10-,12?/m0/s1.
What are the key properties of methyl (6S)-6-[2-(5-ethoxycarbonylthiophen-2-yl)ethyl]-3-oxothiomorpholine-2-carboxylate?
methyl (6S)-6-[2-(5-ethoxycarbonylthiophen-2-yl)ethyl]-3-oxothiomorpholine-2-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-[2-(5-ethoxycarbonylthiophen-2-yl)ethyl]-3-oxothiomorpholine-2-carboxylate is sourced from PubChem (CID 10832183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).