methyl 3-[[2-(4-bromophenyl)acetyl]amino]thiophene-2-carboxylate

C14H12BrNO3S — CID 2225453

IUPACmethyl 3-[[2-(4-bromophenyl)acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C14H12BrNO3S/c1-19-14(18)13-11(6-7-20-13)16-12(17)8-9-2-4-10(15)5-3-9/h2-7H,8H2,1H3,(H,16,17)
InChIKeyKZPCHVZEVQYJAW-UHFFFAOYSA-N
MW354.23 g/mol
LogP3.48
Rot. Bonds4

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

methyl 3-[[2-(4-bromophenyl)acetyl]amino]thiophene-2-carboxylate (PubChem CID 2225453) has the molecular formula C14H12BrNO3S and a molecular weight of 354.23 g/mol. Its IUPAC name is methyl 3-[[2-(4-bromophenyl)acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-bromophenyl)acetyl]amino]thiophene-2-carboxylate
PubChem CID2225453
Molecular FormulaC14H12BrNO3S
Molecular Weight354.23 g/mol
Exact Mass352.97
IUPAC Namemethyl 3-[[2-(4-bromophenyl)acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C14H12BrNO3S/c1-19-14(18)13-11(6-7-20-13)16-12(17)8-9-2-4-10(15)5-3-9/h2-7H,8H2,1H3,(H,16,17)
InChIKeyKZPCHVZEVQYJAW-UHFFFAOYSA-N
XLogP3.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-bromophenyl)acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-(4-bromophenyl)acetyl]amino]thiophene-2-carboxylate (CID 2225453) is methyl 3-[[2-(4-bromophenyl)acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(4-bromophenyl)acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(4-bromophenyl)acetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)Cc1ccc(Br)cc1.
What is the InChIKey of methyl 3-[[2-(4-bromophenyl)acetyl]amino]thiophene-2-carboxylate?
The InChIKey is KZPCHVZEVQYJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3S/c1-19-14(18)13-11(6-7-20-13)16-12(17)8-9-2-4-10(15)5-3-9/h2-7H,8H2,1H3,(H,16,17).
What are the key properties of methyl 3-[[2-(4-bromophenyl)acetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-(4-bromophenyl)acetyl]amino]thiophene-2-carboxylate has a molecular weight of 354.23 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-bromophenyl)acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 2225453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).