methyl 3-amino-4-bromo-5-phenylthiophene-2-carboxylate

C12H10BrNO2S — CID 67265060

IUPACmethyl 3-amino-4-bromo-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)c(Br)c1N
InChIInChI=1S/C12H10BrNO2S/c1-16-12(15)11-9(14)8(13)10(17-11)7-5-3-2-4-6-7/h2-6H,14H2,1H3
InChIKeyXUOIWXINVKOLFX-UHFFFAOYSA-N
MW312.19 g/mol
LogP3.55
Rot. Bonds2

About methyl 3-amino-4-bromo-5-phenylthiophene-2-carboxylate

methyl 3-amino-4-bromo-5-phenylthiophene-2-carboxylate (PubChem CID 67265060) has the molecular formula C12H10BrNO2S and a molecular weight of 312.19 g/mol. Its IUPAC name is methyl 3-amino-4-bromo-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-bromo-5-phenylthiophene-2-carboxylate
PubChem CID67265060
Molecular FormulaC12H10BrNO2S
Molecular Weight312.19 g/mol
Exact Mass310.96
IUPAC Namemethyl 3-amino-4-bromo-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)c(Br)c1N
InChIInChI=1S/C12H10BrNO2S/c1-16-12(15)11-9(14)8(13)10(17-11)7-5-3-2-4-6-7/h2-6H,14H2,1H3
InChIKeyXUOIWXINVKOLFX-UHFFFAOYSA-N
XLogP3.55
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-bromo-5-phenylthiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-4-bromo-5-phenylthiophene-2-carboxylate (CID 67265060) is methyl 3-amino-4-bromo-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-bromo-5-phenylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-bromo-5-phenylthiophene-2-carboxylate is COC(=O)c1sc(-c2ccccc2)c(Br)c1N.
What is the InChIKey of methyl 3-amino-4-bromo-5-phenylthiophene-2-carboxylate?
The InChIKey is XUOIWXINVKOLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO2S/c1-16-12(15)11-9(14)8(13)10(17-11)7-5-3-2-4-6-7/h2-6H,14H2,1H3.
What are the key properties of methyl 3-amino-4-bromo-5-phenylthiophene-2-carboxylate?
methyl 3-amino-4-bromo-5-phenylthiophene-2-carboxylate has a molecular weight of 312.19 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-bromo-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 67265060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).