methyl 2-(4-bromothiophen-2-yl)-2-(thiophen-2-ylmethylamino)acetate

C12H12BrNO2S2 — CID 61345410

IUPACmethyl 2-(4-bromothiophen-2-yl)-2-(thiophen-2-ylmethylamino)acetate
SMILESCOC(=O)C(NCc1cccs1)c1cc(Br)cs1
InChIInChI=1S/C12H12BrNO2S2/c1-16-12(15)11(10-5-8(13)7-18-10)14-6-9-3-2-4-17-9/h2-5,7,11,14H,6H2,1H3
InChIKeyQKHZVCMFPIBXOA-UHFFFAOYSA-N
MW346.27 g/mol
LogP3.58
Rot. Bonds5

About methyl 2-(4-bromothiophen-2-yl)-2-(thiophen-2-ylmethylamino)acetate

methyl 2-(4-bromothiophen-2-yl)-2-(thiophen-2-ylmethylamino)acetate (PubChem CID 61345410) has the molecular formula C12H12BrNO2S2 and a molecular weight of 346.27 g/mol. Its IUPAC name is methyl 2-(4-bromothiophen-2-yl)-2-(thiophen-2-ylmethylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(4-bromothiophen-2-yl)-2-(thiophen-2-ylmethylamino)acetate
PubChem CID61345410
Molecular FormulaC12H12BrNO2S2
Molecular Weight346.27 g/mol
Exact Mass344.95
IUPAC Namemethyl 2-(4-bromothiophen-2-yl)-2-(thiophen-2-ylmethylamino)acetate
SMILESCOC(=O)C(NCc1cccs1)c1cc(Br)cs1
InChIInChI=1S/C12H12BrNO2S2/c1-16-12(15)11(10-5-8(13)7-18-10)14-6-9-3-2-4-17-9/h2-5,7,11,14H,6H2,1H3
InChIKeyQKHZVCMFPIBXOA-UHFFFAOYSA-N
XLogP3.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(4-bromo-5-methylthiophen-2-yl)-2-(thiophen-2-ylmethylamino)acetate
CID 102840934
methyl 2-(2-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetate
CID 54894684
ethyl 2-thiophen-3-yl-2-(thiophen-2-ylmethylamino)acetate
CID 54895068
methyl 2-(2-cyclopropylphenyl)-2-(thiophen-2-ylmethylamino)acetate
CID 79972889
2-thiophen-2-yl-2-(thiophen-2-ylmethylamino)acetic acid
CID 61347911
2-(4-methoxyphenyl)-2-(thiophen-2-ylmethylamino)acetamide
CID 54891569
2-(4-bromo-3-methylphenyl)-2-(thiophen-2-ylmethylamino)acetamide
CID 66480373
methyl 2-[(2-amino-1,3-thiazol-5-yl)methylamino]-2-thiophen-2-ylacetate;hydrochloride
CID 120902853
2-(5-bromo-2-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetamide
CID 54891133
methyl (2S)-3-phenyl-2-(thiophen-2-ylmethylamino)propanoate
CID 59107325
methyl 3-phenyl-2-(thiophen-2-ylmethylamino)propanoate
CID 60680037
ethyl 2-(3-bromo-4-chlorophenyl)-2-(thiophen-2-ylmethylamino)acetate
CID 83233271

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromothiophen-2-yl)-2-(thiophen-2-ylmethylamino)acetate?
The IUPAC name of methyl 2-(4-bromothiophen-2-yl)-2-(thiophen-2-ylmethylamino)acetate (CID 61345410) is methyl 2-(4-bromothiophen-2-yl)-2-(thiophen-2-ylmethylamino)acetate.
What is the SMILES notation for methyl 2-(4-bromothiophen-2-yl)-2-(thiophen-2-ylmethylamino)acetate?
The canonical SMILES for methyl 2-(4-bromothiophen-2-yl)-2-(thiophen-2-ylmethylamino)acetate is COC(=O)C(NCc1cccs1)c1cc(Br)cs1.
What is the InChIKey of methyl 2-(4-bromothiophen-2-yl)-2-(thiophen-2-ylmethylamino)acetate?
The InChIKey is QKHZVCMFPIBXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2S2/c1-16-12(15)11(10-5-8(13)7-18-10)14-6-9-3-2-4-17-9/h2-5,7,11,14H,6H2,1H3.
What are the key properties of methyl 2-(4-bromothiophen-2-yl)-2-(thiophen-2-ylmethylamino)acetate?
methyl 2-(4-bromothiophen-2-yl)-2-(thiophen-2-ylmethylamino)acetate has a molecular weight of 346.27 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromothiophen-2-yl)-2-(thiophen-2-ylmethylamino)acetate is sourced from PubChem (CID 61345410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).