methyl 3-amino-5-(2,5-dibromothiophen-3-yl)-4-ethylthiophene-2-carboxylate

C12H11Br2NO2S2 — CID 107963216

IUPACmethyl 3-amino-5-(2,5-dibromothiophen-3-yl)-4-ethylthiophene-2-carboxylate
SMILESCCc1c(-c2cc(Br)sc2Br)sc(C(=O)OC)c1N
InChIInChI=1S/C12H11Br2NO2S2/c1-3-5-8(15)10(12(16)17-2)19-9(5)6-4-7(13)18-11(6)14/h4H,3,15H2,1-2H3
InChIKeyAKXMCJRSTBUELP-UHFFFAOYSA-N
MW425.17 g/mol
LogP4.93
Rot. Bonds3

About methyl 3-amino-5-(2,5-dibromothiophen-3-yl)-4-ethylthiophene-2-carboxylate

methyl 3-amino-5-(2,5-dibromothiophen-3-yl)-4-ethylthiophene-2-carboxylate (PubChem CID 107963216) has the molecular formula C12H11Br2NO2S2 and a molecular weight of 425.17 g/mol. Its IUPAC name is methyl 3-amino-5-(2,5-dibromothiophen-3-yl)-4-ethylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(2,5-dibromothiophen-3-yl)-4-ethylthiophene-2-carboxylate
PubChem CID107963216
Molecular FormulaC12H11Br2NO2S2
Molecular Weight425.17 g/mol
Exact Mass422.86
IUPAC Namemethyl 3-amino-5-(2,5-dibromothiophen-3-yl)-4-ethylthiophene-2-carboxylate
SMILESCCc1c(-c2cc(Br)sc2Br)sc(C(=O)OC)c1N
InChIInChI=1S/C12H11Br2NO2S2/c1-3-5-8(15)10(12(16)17-2)19-9(5)6-4-7(13)18-11(6)14/h4H,3,15H2,1-2H3
InChIKeyAKXMCJRSTBUELP-UHFFFAOYSA-N
XLogP4.93
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.17
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-amino-5-(4-bromo-3-chlorophenyl)-4-ethylthiophene-2-carboxylate
CID 81295830
methyl 3-amino-5-(5-bromofuran-2-yl)-4-ethylthiophene-2-carboxylate
CID 61312977
methyl 3-amino-4-ethyl-5-phenylthiophene-2-carboxylate
CID 61312784
methyl 3-amino-5-(4,5-dimethylthiophen-2-yl)-4-ethylthiophene-2-carboxylate
CID 65239076
methyl 3-amino-5-(2,6-difluorophenyl)-4-ethylthiophene-2-carboxylate
CID 61313579
methyl 3-amino-4-ethyl-5-(furan-2-yl)thiophene-2-carboxylate
CID 61313379
methyl 3-amino-5-(3-chloro-4-methylthiophen-2-yl)-4-ethylthiophene-2-carboxylate
CID 103402762
ethyl 3-amino-5-(3-bromo-4-fluorophenyl)-4-ethylthiophene-2-carboxylate
CID 107955531
ethyl 3-amino-5-(2-bromo-3-fluorophenyl)-4-ethylthiophene-2-carboxylate
CID 81499405
methyl 3-amino-5-(1-benzofuran-2-yl)-4-ethylthiophene-2-carboxylate
CID 63398664
3-amino-5-(3-bromo-4-methoxyphenyl)-4-ethylthiophene-2-carboxylic acid
CID 83035166
ethyl 3-amino-5-(2,3-dimethylphenyl)-4-ethylthiophene-2-carboxylate
CID 63398787

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(2,5-dibromothiophen-3-yl)-4-ethylthiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-(2,5-dibromothiophen-3-yl)-4-ethylthiophene-2-carboxylate (CID 107963216) is methyl 3-amino-5-(2,5-dibromothiophen-3-yl)-4-ethylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(2,5-dibromothiophen-3-yl)-4-ethylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-(2,5-dibromothiophen-3-yl)-4-ethylthiophene-2-carboxylate is CCc1c(-c2cc(Br)sc2Br)sc(C(=O)OC)c1N.
What is the InChIKey of methyl 3-amino-5-(2,5-dibromothiophen-3-yl)-4-ethylthiophene-2-carboxylate?
The InChIKey is AKXMCJRSTBUELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Br2NO2S2/c1-3-5-8(15)10(12(16)17-2)19-9(5)6-4-7(13)18-11(6)14/h4H,3,15H2,1-2H3.
What are the key properties of methyl 3-amino-5-(2,5-dibromothiophen-3-yl)-4-ethylthiophene-2-carboxylate?
methyl 3-amino-5-(2,5-dibromothiophen-3-yl)-4-ethylthiophene-2-carboxylate has a molecular weight of 425.17 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(2,5-dibromothiophen-3-yl)-4-ethylthiophene-2-carboxylate is sourced from PubChem (CID 107963216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).