(2-acetamido-5-bromo-3-carbamoyl-1-benzothiophen-6-yl) acetate

C13H11BrN2O4S — CID 145043519

IUPAC(2-acetamido-5-bromo-3-carbamoyl-1-benzothiophen-6-yl) acetate
SMILESCC(=O)Nc1sc2cc(OC(C)=O)c(Br)cc2c1C(N)=O
InChIInChI=1S/C13H11BrN2O4S/c1-5(17)16-13-11(12(15)19)7-3-8(14)9(20-6(2)18)4-10(7)21-13/h3-4H,1-2H3,(H2,15,19)(H,16,17)
InChIKeyJYXLIEIHRWDHGN-UHFFFAOYSA-N
MW371.21 g/mol
LogP2.65
Rot. Bonds3

About (2-acetamido-5-bromo-3-carbamoyl-1-benzothiophen-6-yl) acetate

(2-acetamido-5-bromo-3-carbamoyl-1-benzothiophen-6-yl) acetate (PubChem CID 145043519) has the molecular formula C13H11BrN2O4S and a molecular weight of 371.21 g/mol. Its IUPAC name is (2-acetamido-5-bromo-3-carbamoyl-1-benzothiophen-6-yl) acetate.

Molecular Properties

Compound Name(2-acetamido-5-bromo-3-carbamoyl-1-benzothiophen-6-yl) acetate
PubChem CID145043519
Molecular FormulaC13H11BrN2O4S
Molecular Weight371.21 g/mol
Exact Mass369.96
IUPAC Name(2-acetamido-5-bromo-3-carbamoyl-1-benzothiophen-6-yl) acetate
SMILESCC(=O)Nc1sc2cc(OC(C)=O)c(Br)cc2c1C(N)=O
InChIInChI=1S/C13H11BrN2O4S/c1-5(17)16-13-11(12(15)19)7-3-8(14)9(20-6(2)18)4-10(7)21-13/h3-4H,1-2H3,(H2,15,19)(H,16,17)
InChIKeyJYXLIEIHRWDHGN-UHFFFAOYSA-N
XLogP2.65
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.21
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-acetamido-5-bromo-3-carbamoyl-1-benzothiophen-6-yl) acetate?
The IUPAC name of (2-acetamido-5-bromo-3-carbamoyl-1-benzothiophen-6-yl) acetate (CID 145043519) is (2-acetamido-5-bromo-3-carbamoyl-1-benzothiophen-6-yl) acetate.
What is the SMILES notation for (2-acetamido-5-bromo-3-carbamoyl-1-benzothiophen-6-yl) acetate?
The canonical SMILES for (2-acetamido-5-bromo-3-carbamoyl-1-benzothiophen-6-yl) acetate is CC(=O)Nc1sc2cc(OC(C)=O)c(Br)cc2c1C(N)=O.
What is the InChIKey of (2-acetamido-5-bromo-3-carbamoyl-1-benzothiophen-6-yl) acetate?
The InChIKey is JYXLIEIHRWDHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O4S/c1-5(17)16-13-11(12(15)19)7-3-8(14)9(20-6(2)18)4-10(7)21-13/h3-4H,1-2H3,(H2,15,19)(H,16,17).
What are the key properties of (2-acetamido-5-bromo-3-carbamoyl-1-benzothiophen-6-yl) acetate?
(2-acetamido-5-bromo-3-carbamoyl-1-benzothiophen-6-yl) acetate has a molecular weight of 371.21 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamido-5-bromo-3-carbamoyl-1-benzothiophen-6-yl) acetate is sourced from PubChem (CID 145043519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).