[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate

C20H30N2O5S — CID 43047797

IUPAC[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
SMILESCc1cc(NC(=O)C(C)(C)C)sc1C(=O)OC(C)C(=O)N1CC(C)OC(C)C1
InChIInChI=1S/C20H30N2O5S/c1-11-8-15(21-19(25)20(5,6)7)28-16(11)18(24)27-14(4)17(23)22-9-12(2)26-13(3)10-22/h8,12-14H,9-10H2,1-7H3,(H,21,25)
InChIKeyADNJVPZGZFFBDQ-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.22
Rot. Bonds4

About [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate

[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate (PubChem CID 43047797) has the molecular formula C20H30N2O5S and a molecular weight of 410.54 g/mol. Its IUPAC name is [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
PubChem CID43047797
Molecular FormulaC20H30N2O5S
Molecular Weight410.54 g/mol
Exact Mass410.19
IUPAC Name[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
SMILESCc1cc(NC(=O)C(C)(C)C)sc1C(=O)OC(C)C(=O)N1CC(C)OC(C)C1
InChIInChI=1S/C20H30N2O5S/c1-11-8-15(21-19(25)20(5,6)7)28-16(11)18(24)27-14(4)17(23)22-9-12(2)26-13(3)10-22/h8,12-14H,9-10H2,1-7H3,(H,21,25)
InChIKeyADNJVPZGZFFBDQ-UHFFFAOYSA-N
XLogP3.22
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate?
The IUPAC name of [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate (CID 43047797) is [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate.
What is the SMILES notation for [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate?
The canonical SMILES for [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate is Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)OC(C)C(=O)N1CC(C)OC(C)C1.
What is the InChIKey of [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate?
The InChIKey is ADNJVPZGZFFBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O5S/c1-11-8-15(21-19(25)20(5,6)7)28-16(11)18(24)27-14(4)17(23)22-9-12(2)26-13(3)10-22/h8,12-14H,9-10H2,1-7H3,(H,21,25).
What are the key properties of [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate?
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate has a molecular weight of 410.54 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 43047797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).