(4-bromophenyl)methyl 2-(thiophene-2-carbonylamino)acetate

C14H12BrNO3S — CID 1297937

IUPAC(4-bromophenyl)methyl 2-(thiophene-2-carbonylamino)acetate
SMILESO=C(CNC(=O)c1cccs1)OCc1ccc(Br)cc1
InChIInChI=1S/C14H12BrNO3S/c15-11-5-3-10(4-6-11)9-19-13(17)8-16-14(18)12-2-1-7-20-12/h1-7H,8-9H2,(H,16,18)
InChIKeyOOWQQCMIIWMXOE-UHFFFAOYSA-N
MW354.23 g/mol
LogP2.98
Rot. Bonds5

About (4-bromophenyl)methyl 2-(thiophene-2-carbonylamino)acetate

(4-bromophenyl)methyl 2-(thiophene-2-carbonylamino)acetate (PubChem CID 1297937) has the molecular formula C14H12BrNO3S and a molecular weight of 354.23 g/mol. Its IUPAC name is (4-bromophenyl)methyl 2-(thiophene-2-carbonylamino)acetate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 2-(thiophene-2-carbonylamino)acetate
PubChem CID1297937
Molecular FormulaC14H12BrNO3S
Molecular Weight354.23 g/mol
Exact Mass352.97
IUPAC Name(4-bromophenyl)methyl 2-(thiophene-2-carbonylamino)acetate
SMILESO=C(CNC(=O)c1cccs1)OCc1ccc(Br)cc1
InChIInChI=1S/C14H12BrNO3S/c15-11-5-3-10(4-6-11)9-19-13(17)8-16-14(18)12-2-1-7-20-12/h1-7H,8-9H2,(H,16,18)
InChIKeyOOWQQCMIIWMXOE-UHFFFAOYSA-N
XLogP2.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 2-(thiophene-2-carbonylamino)acetate?
The IUPAC name of (4-bromophenyl)methyl 2-(thiophene-2-carbonylamino)acetate (CID 1297937) is (4-bromophenyl)methyl 2-(thiophene-2-carbonylamino)acetate.
What is the SMILES notation for (4-bromophenyl)methyl 2-(thiophene-2-carbonylamino)acetate?
The canonical SMILES for (4-bromophenyl)methyl 2-(thiophene-2-carbonylamino)acetate is O=C(CNC(=O)c1cccs1)OCc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)methyl 2-(thiophene-2-carbonylamino)acetate?
The InChIKey is OOWQQCMIIWMXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3S/c15-11-5-3-10(4-6-11)9-19-13(17)8-16-14(18)12-2-1-7-20-12/h1-7H,8-9H2,(H,16,18).
What are the key properties of (4-bromophenyl)methyl 2-(thiophene-2-carbonylamino)acetate?
(4-bromophenyl)methyl 2-(thiophene-2-carbonylamino)acetate has a molecular weight of 354.23 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 2-(thiophene-2-carbonylamino)acetate is sourced from PubChem (CID 1297937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).