methyl 3-[(3-methoxy-3-oxopropyl)-(thiophen-2-ylmethyl)amino]propanoate

C13H19NO4S — CID 54338349

IUPACmethyl 3-[(3-methoxy-3-oxopropyl)-(thiophen-2-ylmethyl)amino]propanoate
SMILESCOC(=O)CCN(CCC(=O)OC)Cc1cccs1
InChIInChI=1S/C13H19NO4S/c1-17-12(15)5-7-14(8-6-13(16)18-2)10-11-4-3-9-19-11/h3-4,9H,5-8,10H2,1-2H3
InChIKeyTXDGKHJQHSIFAP-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.68
Rot. Bonds8

About methyl 3-[(3-methoxy-3-oxopropyl)-(thiophen-2-ylmethyl)amino]propanoate

methyl 3-[(3-methoxy-3-oxopropyl)-(thiophen-2-ylmethyl)amino]propanoate (PubChem CID 54338349) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is methyl 3-[(3-methoxy-3-oxopropyl)-(thiophen-2-ylmethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-methoxy-3-oxopropyl)-(thiophen-2-ylmethyl)amino]propanoate
PubChem CID54338349
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Namemethyl 3-[(3-methoxy-3-oxopropyl)-(thiophen-2-ylmethyl)amino]propanoate
SMILESCOC(=O)CCN(CCC(=O)OC)Cc1cccs1
InChIInChI=1S/C13H19NO4S/c1-17-12(15)5-7-14(8-6-13(16)18-2)10-11-4-3-9-19-11/h3-4,9H,5-8,10H2,1-2H3
InChIKeyTXDGKHJQHSIFAP-UHFFFAOYSA-N
XLogP1.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-methoxy-3-oxopropyl)-(thiophen-2-ylmethyl)amino]propanoate?
The IUPAC name of methyl 3-[(3-methoxy-3-oxopropyl)-(thiophen-2-ylmethyl)amino]propanoate (CID 54338349) is methyl 3-[(3-methoxy-3-oxopropyl)-(thiophen-2-ylmethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(3-methoxy-3-oxopropyl)-(thiophen-2-ylmethyl)amino]propanoate?
The canonical SMILES for methyl 3-[(3-methoxy-3-oxopropyl)-(thiophen-2-ylmethyl)amino]propanoate is COC(=O)CCN(CCC(=O)OC)Cc1cccs1.
What is the InChIKey of methyl 3-[(3-methoxy-3-oxopropyl)-(thiophen-2-ylmethyl)amino]propanoate?
The InChIKey is TXDGKHJQHSIFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-17-12(15)5-7-14(8-6-13(16)18-2)10-11-4-3-9-19-11/h3-4,9H,5-8,10H2,1-2H3.
What are the key properties of methyl 3-[(3-methoxy-3-oxopropyl)-(thiophen-2-ylmethyl)amino]propanoate?
methyl 3-[(3-methoxy-3-oxopropyl)-(thiophen-2-ylmethyl)amino]propanoate has a molecular weight of 285.37 g/mol, XLogP of 1.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-methoxy-3-oxopropyl)-(thiophen-2-ylmethyl)amino]propanoate is sourced from PubChem (CID 54338349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).