[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate

C17H19NO5S — CID 2436958

IUPAC[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCOc1ccc(CNC(=O)COC(=O)c2sccc2C)cc1OC
InChIInChI=1S/C17H19NO5S/c1-11-6-7-24-16(11)17(20)23-10-15(19)18-9-12-4-5-13(21-2)14(8-12)22-3/h4-8H,9-10H2,1-3H3,(H,18,19)
InChIKeyAXJXDMKQZAUBAU-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.55
Rot. Bonds7

About [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate

[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate (PubChem CID 2436958) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
PubChem CID2436958
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Name[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCOc1ccc(CNC(=O)COC(=O)c2sccc2C)cc1OC
InChIInChI=1S/C17H19NO5S/c1-11-6-7-24-16(11)17(20)23-10-15(19)18-9-12-4-5-13(21-2)14(8-12)22-3/h4-8H,9-10H2,1-3H3,(H,18,19)
InChIKeyAXJXDMKQZAUBAU-UHFFFAOYSA-N
XLogP2.55
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate (CID 2436958) is [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate is COc1ccc(CNC(=O)COC(=O)c2sccc2C)cc1OC.
What is the InChIKey of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The InChIKey is AXJXDMKQZAUBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-11-6-7-24-16(11)17(20)23-10-15(19)18-9-12-4-5-13(21-2)14(8-12)22-3/h4-8H,9-10H2,1-3H3,(H,18,19).
What are the key properties of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate has a molecular weight of 349.41 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 2436958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).