ethyl (6R)-6-methyl-2-[(2-morpholin-4-ium-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H27N2O4S+ — CID 6961127

IUPACethyl (6R)-6-methyl-2-[(2-morpholin-4-ium-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C[NH+]2CCOCC2)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C18H26N2O4S/c1-3-24-18(22)16-13-5-4-12(2)10-14(13)25-17(16)19-15(21)11-20-6-8-23-9-7-20/h12H,3-11H2,1-2H3,(H,19,21)/p+1/t12-/m1/s1
InChIKeyOIUCVSKUIBLACK-GFCCVEGCSA-O
MW367.49 g/mol
LogP0.90
Rot. Bonds5

About ethyl (6R)-6-methyl-2-[(2-morpholin-4-ium-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (6R)-6-methyl-2-[(2-morpholin-4-ium-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 6961127) has the molecular formula C18H27N2O4S+ and a molecular weight of 367.49 g/mol. Its IUPAC name is ethyl (6R)-6-methyl-2-[(2-morpholin-4-ium-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-6-methyl-2-[(2-morpholin-4-ium-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID6961127
Molecular FormulaC18H27N2O4S+
Molecular Weight367.49 g/mol
Exact Mass367.17
IUPAC Nameethyl (6R)-6-methyl-2-[(2-morpholin-4-ium-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C[NH+]2CCOCC2)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C18H26N2O4S/c1-3-24-18(22)16-13-5-4-12(2)10-14(13)25-17(16)19-15(21)11-20-6-8-23-9-7-20/h12H,3-11H2,1-2H3,(H,19,21)/p+1/t12-/m1/s1
InChIKeyOIUCVSKUIBLACK-GFCCVEGCSA-O
XLogP0.90
TPSA69.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (6R)-6-methyl-2-[(2-morpholin-4-ium-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-methyl-2-[[2-(4-methylpiperidin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5102314
ethyl 2-[[2-(4-ethylpiperazine-1,4-diium-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3578659
methyl 1-[2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 7986432
ethyl 2-[[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5102313
ethyl (6S)-6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718408
ethyl 2-[[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4053531
ethyl 2-(3-chloropropanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5181425
ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095001
ethyl 6-methyl-2-[[2-(3-morpholin-4-ylpropylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4990426
4-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate
CID 78425646
ethyl 2-[[2-(diethylamino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2861487
ethyl 2-[[2-(tert-butylamino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3553256

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-methyl-2-[(2-morpholin-4-ium-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (6R)-6-methyl-2-[(2-morpholin-4-ium-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 6961127) is ethyl (6R)-6-methyl-2-[(2-morpholin-4-ium-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (6R)-6-methyl-2-[(2-morpholin-4-ium-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (6R)-6-methyl-2-[(2-morpholin-4-ium-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C[NH+]2CCOCC2)sc2c1CC[C@@H](C)C2.
What is the InChIKey of ethyl (6R)-6-methyl-2-[(2-morpholin-4-ium-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is OIUCVSKUIBLACK-GFCCVEGCSA-O. The full InChI is InChI=1S/C18H26N2O4S/c1-3-24-18(22)16-13-5-4-12(2)10-14(13)25-17(16)19-15(21)11-20-6-8-23-9-7-20/h12H,3-11H2,1-2H3,(H,19,21)/p+1/t12-/m1/s1.
What are the key properties of ethyl (6R)-6-methyl-2-[(2-morpholin-4-ium-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl (6R)-6-methyl-2-[(2-morpholin-4-ium-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 367.49 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-6-methyl-2-[(2-morpholin-4-ium-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 6961127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).