methyl 4-amino-2-(4-bromophenyl)thiophene-3-carboxylate

C12H10BrNO2S — CID 58191193

IUPACmethyl 4-amino-2-(4-bromophenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(N)csc1-c1ccc(Br)cc1
InChIInChI=1S/C12H10BrNO2S/c1-16-12(15)10-9(14)6-17-11(10)7-2-4-8(13)5-3-7/h2-6H,14H2,1H3
InChIKeyDEDLHNFEDBNYMY-UHFFFAOYSA-N
MW312.19 g/mol
LogP3.55
Rot. Bonds2

About methyl 4-amino-2-(4-bromophenyl)thiophene-3-carboxylate

methyl 4-amino-2-(4-bromophenyl)thiophene-3-carboxylate (PubChem CID 58191193) has the molecular formula C12H10BrNO2S and a molecular weight of 312.19 g/mol. Its IUPAC name is methyl 4-amino-2-(4-bromophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-2-(4-bromophenyl)thiophene-3-carboxylate
PubChem CID58191193
Molecular FormulaC12H10BrNO2S
Molecular Weight312.19 g/mol
Exact Mass310.96
IUPAC Namemethyl 4-amino-2-(4-bromophenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(N)csc1-c1ccc(Br)cc1
InChIInChI=1S/C12H10BrNO2S/c1-16-12(15)10-9(14)6-17-11(10)7-2-4-8(13)5-3-7/h2-6H,14H2,1H3
InChIKeyDEDLHNFEDBNYMY-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

Analyze methyl 4-amino-2-(4-bromophenyl)thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-(4-bromophenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 4-amino-2-(4-bromophenyl)thiophene-3-carboxylate (CID 58191193) is methyl 4-amino-2-(4-bromophenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-amino-2-(4-bromophenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-amino-2-(4-bromophenyl)thiophene-3-carboxylate is COC(=O)c1c(N)csc1-c1ccc(Br)cc1.
What is the InChIKey of methyl 4-amino-2-(4-bromophenyl)thiophene-3-carboxylate?
The InChIKey is DEDLHNFEDBNYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO2S/c1-16-12(15)10-9(14)6-17-11(10)7-2-4-8(13)5-3-7/h2-6H,14H2,1H3.
What are the key properties of methyl 4-amino-2-(4-bromophenyl)thiophene-3-carboxylate?
methyl 4-amino-2-(4-bromophenyl)thiophene-3-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 4-amino-2-(4-bromophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 58191193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).