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

C19H28N2O5S — CID 657954

IUPACethyl 5,5-dimethyl-2-(3-morpholin-4-ylpropanoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCN2CCOCC2)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)
InChIKeySYBKPKIDJKMCKV-UHFFFAOYSA-N
MW396.51 g/mol
LogP2.44
Rot. Bonds6

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

ethyl 5,5-dimethyl-2-(3-morpholin-4-ylpropanoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate (PubChem CID 657954) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is ethyl 5,5-dimethyl-2-(3-morpholin-4-ylpropanoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5,5-dimethyl-2-(3-morpholin-4-ylpropanoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
PubChem CID657954
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Nameethyl 5,5-dimethyl-2-(3-morpholin-4-ylpropanoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCN2CCOCC2)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)
InChIKeySYBKPKIDJKMCKV-UHFFFAOYSA-N
XLogP2.44
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5,5-dimethyl-2-(3-morpholin-4-ylpropanoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
The IUPAC name of ethyl 5,5-dimethyl-2-(3-morpholin-4-ylpropanoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate (CID 657954) is ethyl 5,5-dimethyl-2-(3-morpholin-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-ylpropanoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
The canonical SMILES for ethyl 5,5-dimethyl-2-(3-morpholin-4-ylpropanoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate is CCOC(=O)c1c(NC(=O)CCN2CCOCC2)sc2c1CC(C)(C)OC2.
What is the InChIKey of ethyl 5,5-dimethyl-2-(3-morpholin-4-ylpropanoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
The InChIKey is SYBKPKIDJKMCKV-UHFFFAOYSA-N. 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).
What are the key properties of ethyl 5,5-dimethyl-2-(3-morpholin-4-ylpropanoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
ethyl 5,5-dimethyl-2-(3-morpholin-4-ylpropanoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate has a molecular weight of 396.51 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5-dimethyl-2-(3-morpholin-4-ylpropanoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate is sourced from PubChem (CID 657954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).