2-methoxycarbonyl-1-benzothiophene-6-carboxylic acid

C11H8O4S — CID 59950904

IUPAC2-methoxycarbonyl-1-benzothiophene-6-carboxylic acid
SMILESCOC(=O)c1cc2ccc(C(=O)O)cc2s1
InChIInChI=1S/C11H8O4S/c1-15-11(14)9-4-6-2-3-7(10(12)13)5-8(6)16-9/h2-5H,1H3,(H,12,13)
InChIKeyFHVOLLCTQYCWTO-UHFFFAOYSA-N
MW236.25 g/mol
LogP2.39
Rot. Bonds2

About 2-methoxycarbonyl-1-benzothiophene-6-carboxylic acid

2-methoxycarbonyl-1-benzothiophene-6-carboxylic acid (PubChem CID 59950904) has the molecular formula C11H8O4S and a molecular weight of 236.25 g/mol. Its IUPAC name is 2-methoxycarbonyl-1-benzothiophene-6-carboxylic acid.

Molecular Properties

Compound Name2-methoxycarbonyl-1-benzothiophene-6-carboxylic acid
PubChem CID59950904
Molecular FormulaC11H8O4S
Molecular Weight236.25 g/mol
Exact Mass236.01
IUPAC Name2-methoxycarbonyl-1-benzothiophene-6-carboxylic acid
SMILESCOC(=O)c1cc2ccc(C(=O)O)cc2s1
InChIInChI=1S/C11H8O4S/c1-15-11(14)9-4-6-2-3-7(10(12)13)5-8(6)16-9/h2-5H,1H3,(H,12,13)
InChIKeyFHVOLLCTQYCWTO-UHFFFAOYSA-N
XLogP2.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Benzo(b)thiophene-2-carboxylic acid
CID 95864
Dibenzothiophene-4-carboxylic acid
CID 29886
4-(Thiophen-2-yl)benzoic acid
CID 736498
4-(3-Thienyl)benzoic acid
CID 736862
Dimethyl 1-benzothiophene-2,3-dicarboxylate
CID 3245763
Benzo(b)thiophene-3-carboxylic acid
CID 601280
5-Methyl-1-benzothiophene-2-carboxylic acid
CID 605987
3-Chloro-6-methyl-1-benzothiophene-2-carboxylic acid
CID 815185
3-Methyl-1-benzothiophene-2-carboxylic acid
CID 821868
Methyl benzo(b)thiophene-2-carboxylate
CID 2800344
Methyl 2-(hydroxycarbamoyl)benzo[b]thiophene-6-carboxylate
CID 44440676
2-Borono-1-benzothiophene-7-carboxylic acid
CID 135742159

Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonyl-1-benzothiophene-6-carboxylic acid?
The IUPAC name of 2-methoxycarbonyl-1-benzothiophene-6-carboxylic acid (CID 59950904) is 2-methoxycarbonyl-1-benzothiophene-6-carboxylic acid.
What is the SMILES notation for 2-methoxycarbonyl-1-benzothiophene-6-carboxylic acid?
The canonical SMILES for 2-methoxycarbonyl-1-benzothiophene-6-carboxylic acid is COC(=O)c1cc2ccc(C(=O)O)cc2s1.
What is the InChIKey of 2-methoxycarbonyl-1-benzothiophene-6-carboxylic acid?
The InChIKey is FHVOLLCTQYCWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O4S/c1-15-11(14)9-4-6-2-3-7(10(12)13)5-8(6)16-9/h2-5H,1H3,(H,12,13).
What are the key properties of 2-methoxycarbonyl-1-benzothiophene-6-carboxylic acid?
2-methoxycarbonyl-1-benzothiophene-6-carboxylic acid has a molecular weight of 236.25 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonyl-1-benzothiophene-6-carboxylic acid is sourced from PubChem (CID 59950904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).