methyl 3-amino-5-(4-bromo-3-chlorophenyl)-4-ethylthiophene-2-carboxylate

C14H13BrClNO2S — CID 81295830

IUPACmethyl 3-amino-5-(4-bromo-3-chlorophenyl)-4-ethylthiophene-2-carboxylate
SMILESCCc1c(-c2ccc(Br)c(Cl)c2)sc(C(=O)OC)c1N
InChIInChI=1S/C14H13BrClNO2S/c1-3-8-11(17)13(14(18)19-2)20-12(8)7-4-5-9(15)10(16)6-7/h4-6H,3,17H2,1-2H3
InChIKeyGQHSXBQMAMRSJD-UHFFFAOYSA-N
MW374.69 g/mol
LogP4.76
Rot. Bonds3

About methyl 3-amino-5-(4-bromo-3-chlorophenyl)-4-ethylthiophene-2-carboxylate

methyl 3-amino-5-(4-bromo-3-chlorophenyl)-4-ethylthiophene-2-carboxylate (PubChem CID 81295830) has the molecular formula C14H13BrClNO2S and a molecular weight of 374.69 g/mol. Its IUPAC name is methyl 3-amino-5-(4-bromo-3-chlorophenyl)-4-ethylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(4-bromo-3-chlorophenyl)-4-ethylthiophene-2-carboxylate
PubChem CID81295830
Molecular FormulaC14H13BrClNO2S
Molecular Weight374.69 g/mol
Exact Mass372.95
IUPAC Namemethyl 3-amino-5-(4-bromo-3-chlorophenyl)-4-ethylthiophene-2-carboxylate
SMILESCCc1c(-c2ccc(Br)c(Cl)c2)sc(C(=O)OC)c1N
InChIInChI=1S/C14H13BrClNO2S/c1-3-8-11(17)13(14(18)19-2)20-12(8)7-4-5-9(15)10(16)6-7/h4-6H,3,17H2,1-2H3
InChIKeyGQHSXBQMAMRSJD-UHFFFAOYSA-N
XLogP4.76
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.69
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(4-bromo-3-chlorophenyl)-4-ethylthiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-(4-bromo-3-chlorophenyl)-4-ethylthiophene-2-carboxylate (CID 81295830) is methyl 3-amino-5-(4-bromo-3-chlorophenyl)-4-ethylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(4-bromo-3-chlorophenyl)-4-ethylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-(4-bromo-3-chlorophenyl)-4-ethylthiophene-2-carboxylate is CCc1c(-c2ccc(Br)c(Cl)c2)sc(C(=O)OC)c1N.
What is the InChIKey of methyl 3-amino-5-(4-bromo-3-chlorophenyl)-4-ethylthiophene-2-carboxylate?
The InChIKey is GQHSXBQMAMRSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNO2S/c1-3-8-11(17)13(14(18)19-2)20-12(8)7-4-5-9(15)10(16)6-7/h4-6H,3,17H2,1-2H3.
What are the key properties of methyl 3-amino-5-(4-bromo-3-chlorophenyl)-4-ethylthiophene-2-carboxylate?
methyl 3-amino-5-(4-bromo-3-chlorophenyl)-4-ethylthiophene-2-carboxylate has a molecular weight of 374.69 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(4-bromo-3-chlorophenyl)-4-ethylthiophene-2-carboxylate is sourced from PubChem (CID 81295830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).