methyl 4-[(4,5-dimethylthiophene-2-carbonyl)-methylamino]butanoate

C13H19NO3S — CID 54940815

IUPACmethyl 4-[(4,5-dimethylthiophene-2-carbonyl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1cc(C)c(C)s1
InChIInChI=1S/C13H19NO3S/c1-9-8-11(18-10(9)2)13(16)14(3)7-5-6-12(15)17-4/h8H,5-7H2,1-4H3
InChIKeyKYKAIGAIDMMRST-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.39
Rot. Bonds5

About methyl 4-[(4,5-dimethylthiophene-2-carbonyl)-methylamino]butanoate

methyl 4-[(4,5-dimethylthiophene-2-carbonyl)-methylamino]butanoate (PubChem CID 54940815) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is methyl 4-[(4,5-dimethylthiophene-2-carbonyl)-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4,5-dimethylthiophene-2-carbonyl)-methylamino]butanoate
PubChem CID54940815
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Namemethyl 4-[(4,5-dimethylthiophene-2-carbonyl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1cc(C)c(C)s1
InChIInChI=1S/C13H19NO3S/c1-9-8-11(18-10(9)2)13(16)14(3)7-5-6-12(15)17-4/h8H,5-7H2,1-4H3
InChIKeyKYKAIGAIDMMRST-UHFFFAOYSA-N
XLogP2.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(5-amino-2-methylbenzoyl)-methylamino]butanoate
CID 61290799
methyl 4-[(2-bromo-5-methylthiophene-3-carbonyl)-methylamino]butanoate
CID 75426660
methyl 4-[(5-amino-2,4-dimethylbenzoyl)-methylamino]butanoate
CID 102705214
methyl 4-[(4-chloro-3-methylbenzoyl)-methylamino]butanoate
CID 112699203
methyl 4-[(3-amino-4-methylbenzoyl)-methylamino]butanoate
CID 60947543
methyl 4-[(4-chloro-2-methylbenzoyl)-methylamino]butanoate
CID 103777319
methyl 4-[(3-fluoro-4-methylbenzoyl)-methylamino]butanoate
CID 54943134
methyl 4-[(2,3-dimethylbenzoyl)-methylamino]butanoate
CID 54943241
methyl 4-[methyl-(2-methyl-5-methylsulfanylbenzoyl)amino]butanoate
CID 60724326
methyl 4-[methyl-(4-methyl-1,2-oxazole-5-carbonyl)amino]butanoate
CID 66335427
4-[(5-ethyl-4-methylthiophene-2-carbonyl)-methylamino]butanoic acid
CID 43240394
methyl 4-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-methylamino]butanoate
CID 51112265

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4,5-dimethylthiophene-2-carbonyl)-methylamino]butanoate?
The IUPAC name of methyl 4-[(4,5-dimethylthiophene-2-carbonyl)-methylamino]butanoate (CID 54940815) is methyl 4-[(4,5-dimethylthiophene-2-carbonyl)-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(4,5-dimethylthiophene-2-carbonyl)-methylamino]butanoate?
The canonical SMILES for methyl 4-[(4,5-dimethylthiophene-2-carbonyl)-methylamino]butanoate is COC(=O)CCCN(C)C(=O)c1cc(C)c(C)s1.
What is the InChIKey of methyl 4-[(4,5-dimethylthiophene-2-carbonyl)-methylamino]butanoate?
The InChIKey is KYKAIGAIDMMRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-9-8-11(18-10(9)2)13(16)14(3)7-5-6-12(15)17-4/h8H,5-7H2,1-4H3.
What are the key properties of methyl 4-[(4,5-dimethylthiophene-2-carbonyl)-methylamino]butanoate?
methyl 4-[(4,5-dimethylthiophene-2-carbonyl)-methylamino]butanoate has a molecular weight of 269.37 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4,5-dimethylthiophene-2-carbonyl)-methylamino]butanoate is sourced from PubChem (CID 54940815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).