(2-acetamidophenyl) 3-chloro-1-benzothiophene-2-carboxylate

C17H12ClNO3S — CID 931557

IUPAC(2-acetamidophenyl) 3-chloro-1-benzothiophene-2-carboxylate
SMILESCC(=O)Nc1ccccc1OC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C17H12ClNO3S/c1-10(20)19-12-7-3-4-8-13(12)22-17(21)16-15(18)11-6-2-5-9-14(11)23-16/h2-9H,1H3,(H,19,20)
InChIKeyDBQVYOHNXFBIIH-UHFFFAOYSA-N
MW345.81 g/mol
LogP4.73
Rot. Bonds3

About (2-acetamidophenyl) 3-chloro-1-benzothiophene-2-carboxylate

(2-acetamidophenyl) 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 931557) has the molecular formula C17H12ClNO3S and a molecular weight of 345.81 g/mol. Its IUPAC name is (2-acetamidophenyl) 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(2-acetamidophenyl) 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID931557
Molecular FormulaC17H12ClNO3S
Molecular Weight345.81 g/mol
Exact Mass345.02
IUPAC Name(2-acetamidophenyl) 3-chloro-1-benzothiophene-2-carboxylate
SMILESCC(=O)Nc1ccccc1OC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C17H12ClNO3S/c1-10(20)19-12-7-3-4-8-13(12)22-17(21)16-15(18)11-6-2-5-9-14(11)23-16/h2-9H,1H3,(H,19,20)
InChIKeyDBQVYOHNXFBIIH-UHFFFAOYSA-N
XLogP4.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-acetamidophenyl) 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of (2-acetamidophenyl) 3-chloro-1-benzothiophene-2-carboxylate (CID 931557) is (2-acetamidophenyl) 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (2-acetamidophenyl) 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for (2-acetamidophenyl) 3-chloro-1-benzothiophene-2-carboxylate is CC(=O)Nc1ccccc1OC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of (2-acetamidophenyl) 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is DBQVYOHNXFBIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO3S/c1-10(20)19-12-7-3-4-8-13(12)22-17(21)16-15(18)11-6-2-5-9-14(11)23-16/h2-9H,1H3,(H,19,20).
What are the key properties of (2-acetamidophenyl) 3-chloro-1-benzothiophene-2-carboxylate?
(2-acetamidophenyl) 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 345.81 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamidophenyl) 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 931557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).