methyl 3-(3,4-dimethoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate

C17H19NO5S — CID 3382837

IUPACmethyl 3-(3,4-dimethoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate
SMILESCOC(=O)CC(NC(=O)c1cccs1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C17H19NO5S/c1-21-13-7-6-11(9-14(13)22-2)12(10-16(19)23-3)18-17(20)15-5-4-8-24-15/h4-9,12H,10H2,1-3H3,(H,18,20)
InChIKeyBSKHUGUNPZKGLO-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.80
Rot. Bonds7

About methyl 3-(3,4-dimethoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate

methyl 3-(3,4-dimethoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate (PubChem CID 3382837) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is methyl 3-(3,4-dimethoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(3,4-dimethoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate
PubChem CID3382837
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Namemethyl 3-(3,4-dimethoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate
SMILESCOC(=O)CC(NC(=O)c1cccs1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C17H19NO5S/c1-21-13-7-6-11(9-14(13)22-2)12(10-16(19)23-3)18-17(20)15-5-4-8-24-15/h4-9,12H,10H2,1-3H3,(H,18,20)
InChIKeyBSKHUGUNPZKGLO-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dimethoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate?
The IUPAC name of methyl 3-(3,4-dimethoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate (CID 3382837) is methyl 3-(3,4-dimethoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate.
What is the SMILES notation for methyl 3-(3,4-dimethoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate?
The canonical SMILES for methyl 3-(3,4-dimethoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate is COC(=O)CC(NC(=O)c1cccs1)c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 3-(3,4-dimethoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate?
The InChIKey is BSKHUGUNPZKGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-21-13-7-6-11(9-14(13)22-2)12(10-16(19)23-3)18-17(20)15-5-4-8-24-15/h4-9,12H,10H2,1-3H3,(H,18,20).
What are the key properties of methyl 3-(3,4-dimethoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate?
methyl 3-(3,4-dimethoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate has a molecular weight of 349.41 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dimethoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate is sourced from PubChem (CID 3382837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).