ethyl 3-amino-5-(2-bromo-4-fluorophenyl)-4-methylthiophene-2-carboxylate

C14H13BrFNO2S — CID 63399083

IUPACethyl 3-amino-5-(2-bromo-4-fluorophenyl)-4-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(F)cc2Br)c(C)c1N
InChIInChI=1S/C14H13BrFNO2S/c1-3-19-14(18)13-11(17)7(2)12(20-13)9-5-4-8(16)6-10(9)15/h4-6H,3,17H2,1-2H3
InChIKeyPPVCVOLYULVJBM-UHFFFAOYSA-N
MW358.23 g/mol
LogP4.38
Rot. Bonds3

About ethyl 3-amino-5-(2-bromo-4-fluorophenyl)-4-methylthiophene-2-carboxylate

ethyl 3-amino-5-(2-bromo-4-fluorophenyl)-4-methylthiophene-2-carboxylate (PubChem CID 63399083) has the molecular formula C14H13BrFNO2S and a molecular weight of 358.23 g/mol. Its IUPAC name is ethyl 3-amino-5-(2-bromo-4-fluorophenyl)-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-(2-bromo-4-fluorophenyl)-4-methylthiophene-2-carboxylate
PubChem CID63399083
Molecular FormulaC14H13BrFNO2S
Molecular Weight358.23 g/mol
Exact Mass356.98
IUPAC Nameethyl 3-amino-5-(2-bromo-4-fluorophenyl)-4-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(F)cc2Br)c(C)c1N
InChIInChI=1S/C14H13BrFNO2S/c1-3-19-14(18)13-11(17)7(2)12(20-13)9-5-4-8(16)6-10(9)15/h4-6H,3,17H2,1-2H3
InChIKeyPPVCVOLYULVJBM-UHFFFAOYSA-N
XLogP4.38
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-5-(2-bromo-5-fluorophenyl)-4-methylthiophene-2-carboxylic acid
CID 83033919
ethyl 3-amino-5-(2,3-dimethylphenyl)-4-methylthiophene-2-carboxylate
CID 63398527
ethyl 5-[(2-bromo-5-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 51217328
ethyl 3-amino-5-(2-chlorofuran-3-yl)-4-methylthiophene-2-carboxylate
CID 106688205
ethyl 3-amino-5-(3-bromo-4-fluorophenyl)-4-ethylthiophene-2-carboxylate
CID 107955531
ethyl 3-amino-5-(3,5-dichlorophenyl)-4-methylthiophene-2-carboxylate
CID 63398439
ethyl 5-(2-bromo-4-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619275
ethyl 3-amino-5-(2-bromo-3-fluorophenyl)-4-ethylthiophene-2-carboxylate
CID 81499405
methyl 3-amino-5-(2-bromo-6-fluorophenyl)-4-methylthiophene-2-carboxylate
CID 114560082
ethyl 5-(2-bromo-4-fluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 63382090
3-amino-5-(2-bromophenyl)-4-methylthiophene-2-carboxylic acid
CID 83035790
ethyl 3-amino-5-(2,6-difluorophenyl)-4-ethylthiophene-2-carboxylate
CID 63398484

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-(2-bromo-4-fluorophenyl)-4-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-5-(2-bromo-4-fluorophenyl)-4-methylthiophene-2-carboxylate (CID 63399083) is ethyl 3-amino-5-(2-bromo-4-fluorophenyl)-4-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-(2-bromo-4-fluorophenyl)-4-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-5-(2-bromo-4-fluorophenyl)-4-methylthiophene-2-carboxylate is CCOC(=O)c1sc(-c2ccc(F)cc2Br)c(C)c1N.
What is the InChIKey of ethyl 3-amino-5-(2-bromo-4-fluorophenyl)-4-methylthiophene-2-carboxylate?
The InChIKey is PPVCVOLYULVJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO2S/c1-3-19-14(18)13-11(17)7(2)12(20-13)9-5-4-8(16)6-10(9)15/h4-6H,3,17H2,1-2H3.
What are the key properties of ethyl 3-amino-5-(2-bromo-4-fluorophenyl)-4-methylthiophene-2-carboxylate?
ethyl 3-amino-5-(2-bromo-4-fluorophenyl)-4-methylthiophene-2-carboxylate has a molecular weight of 358.23 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-(2-bromo-4-fluorophenyl)-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 63399083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).