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

C20H28N2O6S — CID 1092646

IUPACethyl 5,5-dimethyl-2-[(4-morpholin-4-yl-4-oxobutanoyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCC(=O)N2CCOCC2)sc2c1CC(C)(C)OC2
InChIInChI=1S/C20H28N2O6S/c1-4-27-19(25)17-13-11-20(2,3)28-12-14(13)29-18(17)21-15(23)5-6-16(24)22-7-9-26-10-8-22/h4-12H2,1-3H3,(H,21,23)
InChIKeyXEJJYRIBGBYPEN-UHFFFAOYSA-N
MW424.52 g/mol
LogP2.35
Rot. Bonds6

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

ethyl 5,5-dimethyl-2-[(4-morpholin-4-yl-4-oxobutanoyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate (PubChem CID 1092646) has the molecular formula C20H28N2O6S and a molecular weight of 424.52 g/mol. Its IUPAC name is ethyl 5,5-dimethyl-2-[(4-morpholin-4-yl-4-oxobutanoyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5,5-dimethyl-2-[(4-morpholin-4-yl-4-oxobutanoyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
PubChem CID1092646
Molecular FormulaC20H28N2O6S
Molecular Weight424.52 g/mol
Exact Mass424.17
IUPAC Nameethyl 5,5-dimethyl-2-[(4-morpholin-4-yl-4-oxobutanoyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCC(=O)N2CCOCC2)sc2c1CC(C)(C)OC2
InChIInChI=1S/C20H28N2O6S/c1-4-27-19(25)17-13-11-20(2,3)28-12-14(13)29-18(17)21-15(23)5-6-16(24)22-7-9-26-10-8-22/h4-12H2,1-3H3,(H,21,23)
InChIKeyXEJJYRIBGBYPEN-UHFFFAOYSA-N
XLogP2.35
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5,5-dimethyl-2-[(4-morpholin-4-yl-4-oxobutanoyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
The IUPAC name of ethyl 5,5-dimethyl-2-[(4-morpholin-4-yl-4-oxobutanoyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate (CID 1092646) is ethyl 5,5-dimethyl-2-[(4-morpholin-4-yl-4-oxobutanoyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate.
What is the SMILES notation for ethyl 5,5-dimethyl-2-[(4-morpholin-4-yl-4-oxobutanoyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
The canonical SMILES for ethyl 5,5-dimethyl-2-[(4-morpholin-4-yl-4-oxobutanoyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate is CCOC(=O)c1c(NC(=O)CCC(=O)N2CCOCC2)sc2c1CC(C)(C)OC2.
What is the InChIKey of ethyl 5,5-dimethyl-2-[(4-morpholin-4-yl-4-oxobutanoyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
The InChIKey is XEJJYRIBGBYPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6S/c1-4-27-19(25)17-13-11-20(2,3)28-12-14(13)29-18(17)21-15(23)5-6-16(24)22-7-9-26-10-8-22/h4-12H2,1-3H3,(H,21,23).
What are the key properties of ethyl 5,5-dimethyl-2-[(4-morpholin-4-yl-4-oxobutanoyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
ethyl 5,5-dimethyl-2-[(4-morpholin-4-yl-4-oxobutanoyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate has a molecular weight of 424.52 g/mol, XLogP of 2.35, 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-[(4-morpholin-4-yl-4-oxobutanoyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate is sourced from PubChem (CID 1092646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).