methyl 4-[(2-bromo-5-methylthiophene-3-carbonyl)-methylamino]butanoate

C12H16BrNO3S — CID 75426660

IUPACmethyl 4-[(2-bromo-5-methylthiophene-3-carbonyl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1cc(C)sc1Br
InChIInChI=1S/C12H16BrNO3S/c1-8-7-9(11(13)18-8)12(16)14(2)6-4-5-10(15)17-3/h7H,4-6H2,1-3H3
InChIKeyRRQCWGNSPDFTMA-UHFFFAOYSA-N
MW334.24 g/mol
LogP2.84
Rot. Bonds5

About methyl 4-[(2-bromo-5-methylthiophene-3-carbonyl)-methylamino]butanoate

methyl 4-[(2-bromo-5-methylthiophene-3-carbonyl)-methylamino]butanoate (PubChem CID 75426660) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is methyl 4-[(2-bromo-5-methylthiophene-3-carbonyl)-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2-bromo-5-methylthiophene-3-carbonyl)-methylamino]butanoate
PubChem CID75426660
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Namemethyl 4-[(2-bromo-5-methylthiophene-3-carbonyl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1cc(C)sc1Br
InChIInChI=1S/C12H16BrNO3S/c1-8-7-9(11(13)18-8)12(16)14(2)6-4-5-10(15)17-3/h7H,4-6H2,1-3H3
InChIKeyRRQCWGNSPDFTMA-UHFFFAOYSA-N
XLogP2.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(5-amino-2,4-dimethylbenzoyl)-methylamino]butanoate
CID 102705214
methyl 4-[(4,5-dimethylthiophene-2-carbonyl)-methylamino]butanoate
CID 54940815
methyl 4-[(2-bromo-5-chlorobenzoyl)-methylamino]butanoate
CID 78850133
methyl 4-[(5-amino-2-methylbenzoyl)-methylamino]butanoate
CID 61290799
methyl 4-[(4-chloro-2-methylbenzoyl)-methylamino]butanoate
CID 103777319
methyl 4-[(5-amino-2-bromo-4-fluorobenzoyl)-methylamino]butanoate
CID 62816474
methyl 4-[(2,3-dimethylbenzoyl)-methylamino]butanoate
CID 54943241
methyl 4-[methyl-(2,3,5-triiodobenzoyl)amino]butanoate
CID 63408722
methyl 4-[methyl-(2-methyl-5-methylsulfanylbenzoyl)amino]butanoate
CID 60724326
2,5-dibromo-N-[3-(dimethylamino)propyl]-N-methylthiophene-3-carboxamide
CID 103918751
methyl 4-[(2-hydroxy-4-methoxybenzoyl)-methylamino]butanoate
CID 60715393
methyl 4-[(4-amino-2-chlorobenzoyl)-methylamino]butanoate
CID 61109630

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-bromo-5-methylthiophene-3-carbonyl)-methylamino]butanoate?
The IUPAC name of methyl 4-[(2-bromo-5-methylthiophene-3-carbonyl)-methylamino]butanoate (CID 75426660) is methyl 4-[(2-bromo-5-methylthiophene-3-carbonyl)-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(2-bromo-5-methylthiophene-3-carbonyl)-methylamino]butanoate?
The canonical SMILES for methyl 4-[(2-bromo-5-methylthiophene-3-carbonyl)-methylamino]butanoate is COC(=O)CCCN(C)C(=O)c1cc(C)sc1Br.
What is the InChIKey of methyl 4-[(2-bromo-5-methylthiophene-3-carbonyl)-methylamino]butanoate?
The InChIKey is RRQCWGNSPDFTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c1-8-7-9(11(13)18-8)12(16)14(2)6-4-5-10(15)17-3/h7H,4-6H2,1-3H3.
What are the key properties of methyl 4-[(2-bromo-5-methylthiophene-3-carbonyl)-methylamino]butanoate?
methyl 4-[(2-bromo-5-methylthiophene-3-carbonyl)-methylamino]butanoate has a molecular weight of 334.24 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-bromo-5-methylthiophene-3-carbonyl)-methylamino]butanoate is sourced from PubChem (CID 75426660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).