ethyl 5,5-dimethyl-2-(3-morpholin-4-ium-4-ylpropanoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

C19H29N2O5S+ — CID 4753981

IUPACethyl 5,5-dimethyl-2-(3-morpholin-4-ium-4-ylpropanoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CC[NH+]2CCOCC2)sc2c1CC(C)(C)OC2
InChIInChI=1S/C19H28N2O5S/c1-4-25-18(23)16-13-11-19(2,3)26-12-14(13)27-17(16)20-15(22)5-6-21-7-9-24-10-8-21/h4-12H2,1-3H3,(H,20,22)/p+1
InChIKeySYBKPKIDJKMCKV-UHFFFAOYSA-O
MW397.52 g/mol
LogP1.02
Rot. Bonds6

About ethyl 5,5-dimethyl-2-(3-morpholin-4-ium-4-ylpropanoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

ethyl 5,5-dimethyl-2-(3-morpholin-4-ium-4-ylpropanoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate (PubChem CID 4753981) has the molecular formula C19H29N2O5S+ and a molecular weight of 397.52 g/mol. Its IUPAC name is ethyl 5,5-dimethyl-2-(3-morpholin-4-ium-4-ylpropanoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5,5-dimethyl-2-(3-morpholin-4-ium-4-ylpropanoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
PubChem CID4753981
Molecular FormulaC19H29N2O5S+
Molecular Weight397.52 g/mol
Exact Mass397.18
IUPAC Nameethyl 5,5-dimethyl-2-(3-morpholin-4-ium-4-ylpropanoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CC[NH+]2CCOCC2)sc2c1CC(C)(C)OC2
InChIInChI=1S/C19H28N2O5S/c1-4-25-18(23)16-13-11-19(2,3)26-12-14(13)27-17(16)20-15(22)5-6-21-7-9-24-10-8-21/h4-12H2,1-3H3,(H,20,22)/p+1
InChIKeySYBKPKIDJKMCKV-UHFFFAOYSA-O
XLogP1.02
TPSA78.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 5,5-dimethyl-2-(3-morpholin-4-ium-4-ylpropanoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate with MolForge

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Related Compounds

4-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoate
CID 7312856
diethyl 3-methyl-5-(3-morpholin-4-ium-4-ylpropanoylamino)thiophene-2,4-dicarboxylate
CID 4074758
tert-butyl-[2-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-2-oxoethyl]azanium
CID 7358319
ethyl 5,5-dimethyl-2-(pyridine-4-carbonylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
CID 1212078
4-[(3-methoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobutanoate
CID 7234312
(1R,2S,3R,4S)-3-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6981486
dimethyl 3-methyl-5-(3-morpholin-4-ium-4-ylpropanoylamino)thiophene-2,4-dicarboxylate
CID 3343219
ethyl 2-[3-(furan-2-yl)prop-2-enoylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
CID 1366894
ethyl (6R)-6-methyl-2-[(2-morpholin-4-ium-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6961127
ethyl (5S)-2-(cyclohexylcarbamothioylamino)-5-ethyl-5-methyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
CID 40636747
ethyl 2-[(2-chloroacetyl)amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 2384402
2-(2-aminoethylcarbamoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
CID 22333445

Frequently Asked Questions

What is the IUPAC name of ethyl 5,5-dimethyl-2-(3-morpholin-4-ium-4-ylpropanoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
The IUPAC name of ethyl 5,5-dimethyl-2-(3-morpholin-4-ium-4-ylpropanoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate (CID 4753981) is ethyl 5,5-dimethyl-2-(3-morpholin-4-ium-4-ylpropanoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate.
What is the SMILES notation for ethyl 5,5-dimethyl-2-(3-morpholin-4-ium-4-ylpropanoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
The canonical SMILES for ethyl 5,5-dimethyl-2-(3-morpholin-4-ium-4-ylpropanoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate is CCOC(=O)c1c(NC(=O)CC[NH+]2CCOCC2)sc2c1CC(C)(C)OC2.
What is the InChIKey of ethyl 5,5-dimethyl-2-(3-morpholin-4-ium-4-ylpropanoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
The InChIKey is SYBKPKIDJKMCKV-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H28N2O5S/c1-4-25-18(23)16-13-11-19(2,3)26-12-14(13)27-17(16)20-15(22)5-6-21-7-9-24-10-8-21/h4-12H2,1-3H3,(H,20,22)/p+1.
What are the key properties of ethyl 5,5-dimethyl-2-(3-morpholin-4-ium-4-ylpropanoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
ethyl 5,5-dimethyl-2-(3-morpholin-4-ium-4-ylpropanoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5-dimethyl-2-(3-morpholin-4-ium-4-ylpropanoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate is sourced from PubChem (CID 4753981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).