methyl 3-acetyloxy-1-benzothiophene-2-carboxylate

C12H10O4S — CID 90142342

IUPACmethyl 3-acetyloxy-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1OC(C)=O
InChIInChI=1S/C12H10O4S/c1-7(13)16-10-8-5-3-4-6-9(8)17-11(10)12(14)15-2/h3-6H,1-2H3
InChIKeyPNIBUESFYNSXMJ-UHFFFAOYSA-N
MW250.27 g/mol
LogP2.61
Rot. Bonds2

About methyl 3-acetyloxy-1-benzothiophene-2-carboxylate

methyl 3-acetyloxy-1-benzothiophene-2-carboxylate (PubChem CID 90142342) has the molecular formula C12H10O4S and a molecular weight of 250.27 g/mol. Its IUPAC name is methyl 3-acetyloxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetyloxy-1-benzothiophene-2-carboxylate
PubChem CID90142342
Molecular FormulaC12H10O4S
Molecular Weight250.27 g/mol
Exact Mass250.03
IUPAC Namemethyl 3-acetyloxy-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1OC(C)=O
InChIInChI=1S/C12H10O4S/c1-7(13)16-10-8-5-3-4-6-9(8)17-11(10)12(14)15-2/h3-6H,1-2H3
InChIKeyPNIBUESFYNSXMJ-UHFFFAOYSA-N
XLogP2.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyloxy-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-acetyloxy-1-benzothiophene-2-carboxylate (CID 90142342) is methyl 3-acetyloxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-acetyloxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-acetyloxy-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccccc2c1OC(C)=O.
What is the InChIKey of methyl 3-acetyloxy-1-benzothiophene-2-carboxylate?
The InChIKey is PNIBUESFYNSXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4S/c1-7(13)16-10-8-5-3-4-6-9(8)17-11(10)12(14)15-2/h3-6H,1-2H3.
What are the key properties of methyl 3-acetyloxy-1-benzothiophene-2-carboxylate?
methyl 3-acetyloxy-1-benzothiophene-2-carboxylate has a molecular weight of 250.27 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyloxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 90142342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).