ethyl 2-(4-bromo-5-methylthiophen-2-yl)-2-(thiophen-2-ylmethylamino)acetate

C14H16BrNO2S2 — CID 102840934

IUPACethyl 2-(4-bromo-5-methylthiophen-2-yl)-2-(thiophen-2-ylmethylamino)acetate
SMILESCCOC(=O)C(NCc1cccs1)c1cc(Br)c(C)s1
InChIInChI=1S/C14H16BrNO2S2/c1-3-18-14(17)13(12-7-11(15)9(2)20-12)16-8-10-5-4-6-19-10/h4-7,13,16H,3,8H2,1-2H3
InChIKeyQQWJMCNAKOCTAY-UHFFFAOYSA-N
MW374.33 g/mol
LogP4.27
Rot. Bonds6

About ethyl 2-(4-bromo-5-methylthiophen-2-yl)-2-(thiophen-2-ylmethylamino)acetate

ethyl 2-(4-bromo-5-methylthiophen-2-yl)-2-(thiophen-2-ylmethylamino)acetate (PubChem CID 102840934) has the molecular formula C14H16BrNO2S2 and a molecular weight of 374.33 g/mol. Its IUPAC name is ethyl 2-(4-bromo-5-methylthiophen-2-yl)-2-(thiophen-2-ylmethylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-5-methylthiophen-2-yl)-2-(thiophen-2-ylmethylamino)acetate
PubChem CID102840934
Molecular FormulaC14H16BrNO2S2
Molecular Weight374.33 g/mol
Exact Mass372.98
IUPAC Nameethyl 2-(4-bromo-5-methylthiophen-2-yl)-2-(thiophen-2-ylmethylamino)acetate
SMILESCCOC(=O)C(NCc1cccs1)c1cc(Br)c(C)s1
InChIInChI=1S/C14H16BrNO2S2/c1-3-18-14(17)13(12-7-11(15)9(2)20-12)16-8-10-5-4-6-19-10/h4-7,13,16H,3,8H2,1-2H3
InChIKeyQQWJMCNAKOCTAY-UHFFFAOYSA-N
XLogP4.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.33
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(3-bromo-4-chlorophenyl)-2-(thiophen-2-ylmethylamino)acetate
CID 83233271
ethyl 2-(2-bromo-5-chlorophenyl)-2-(thiophen-2-ylmethylamino)acetate
CID 66156855
methyl 2-(4-bromothiophen-2-yl)-2-(thiophen-2-ylmethylamino)acetate
CID 61345410
ethyl 2-thiophen-3-yl-2-(thiophen-2-ylmethylamino)acetate
CID 54895068
ethyl 2-(4-fluoro-3-methylphenyl)-2-(thiophen-2-ylmethylamino)acetate
CID 62121692
ethyl 2-(3-chloro-5-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetate
CID 114453685
2-(4-bromo-3-methylphenyl)-2-(thiophen-2-ylmethylamino)acetamide
CID 66480373
ethyl 3-methyl-2-(thiophen-2-ylmethylamino)pentanoate
CID 61319361
ethyl 2-(thiophen-2-ylmethylamino)hexanoate
CID 61353160
2-(4-bromo-3-methylphenyl)-2-(thiophen-2-ylmethylamino)acetic acid
CID 66478987
ethyl 2-(thiophen-2-ylmethylamino)heptanoate
CID 54895021
ethyl 2-cyclopropyl-2-(thiophen-2-ylmethylamino)acetate
CID 61310739

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-5-methylthiophen-2-yl)-2-(thiophen-2-ylmethylamino)acetate?
The IUPAC name of ethyl 2-(4-bromo-5-methylthiophen-2-yl)-2-(thiophen-2-ylmethylamino)acetate (CID 102840934) is ethyl 2-(4-bromo-5-methylthiophen-2-yl)-2-(thiophen-2-ylmethylamino)acetate.
What is the SMILES notation for ethyl 2-(4-bromo-5-methylthiophen-2-yl)-2-(thiophen-2-ylmethylamino)acetate?
The canonical SMILES for ethyl 2-(4-bromo-5-methylthiophen-2-yl)-2-(thiophen-2-ylmethylamino)acetate is CCOC(=O)C(NCc1cccs1)c1cc(Br)c(C)s1.
What is the InChIKey of ethyl 2-(4-bromo-5-methylthiophen-2-yl)-2-(thiophen-2-ylmethylamino)acetate?
The InChIKey is QQWJMCNAKOCTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2S2/c1-3-18-14(17)13(12-7-11(15)9(2)20-12)16-8-10-5-4-6-19-10/h4-7,13,16H,3,8H2,1-2H3.
What are the key properties of ethyl 2-(4-bromo-5-methylthiophen-2-yl)-2-(thiophen-2-ylmethylamino)acetate?
ethyl 2-(4-bromo-5-methylthiophen-2-yl)-2-(thiophen-2-ylmethylamino)acetate has a molecular weight of 374.33 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromo-5-methylthiophen-2-yl)-2-(thiophen-2-ylmethylamino)acetate is sourced from PubChem (CID 102840934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).