methyl 4-[(3-methoxythiophene-2-carbonyl)-methylamino]butanoate

C12H17NO4S — CID 78945782

IUPACmethyl 4-[(3-methoxythiophene-2-carbonyl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1sccc1OC
InChIInChI=1S/C12H17NO4S/c1-13(7-4-5-10(14)17-3)12(15)11-9(16-2)6-8-18-11/h6,8H,4-5,7H2,1-3H3
InChIKeyRQBNRWQGFFYGNB-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.78
Rot. Bonds6

About methyl 4-[(3-methoxythiophene-2-carbonyl)-methylamino]butanoate

methyl 4-[(3-methoxythiophene-2-carbonyl)-methylamino]butanoate (PubChem CID 78945782) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is methyl 4-[(3-methoxythiophene-2-carbonyl)-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3-methoxythiophene-2-carbonyl)-methylamino]butanoate
PubChem CID78945782
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Namemethyl 4-[(3-methoxythiophene-2-carbonyl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1sccc1OC
InChIInChI=1S/C12H17NO4S/c1-13(7-4-5-10(14)17-3)12(15)11-9(16-2)6-8-18-11/h6,8H,4-5,7H2,1-3H3
InChIKeyRQBNRWQGFFYGNB-UHFFFAOYSA-N
XLogP1.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(3-methoxythiophene-2-carbonyl)-methylamino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-methoxythiophene-2-carbonyl)-methylamino]butanoate?
The IUPAC name of methyl 4-[(3-methoxythiophene-2-carbonyl)-methylamino]butanoate (CID 78945782) is methyl 4-[(3-methoxythiophene-2-carbonyl)-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(3-methoxythiophene-2-carbonyl)-methylamino]butanoate?
The canonical SMILES for methyl 4-[(3-methoxythiophene-2-carbonyl)-methylamino]butanoate is COC(=O)CCCN(C)C(=O)c1sccc1OC.
What is the InChIKey of methyl 4-[(3-methoxythiophene-2-carbonyl)-methylamino]butanoate?
The InChIKey is RQBNRWQGFFYGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-13(7-4-5-10(14)17-3)12(15)11-9(16-2)6-8-18-11/h6,8H,4-5,7H2,1-3H3.
What are the key properties of methyl 4-[(3-methoxythiophene-2-carbonyl)-methylamino]butanoate?
methyl 4-[(3-methoxythiophene-2-carbonyl)-methylamino]butanoate has a molecular weight of 271.34 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-methoxythiophene-2-carbonyl)-methylamino]butanoate is sourced from PubChem (CID 78945782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).