3-(carboxymethoxy)-6-[(3-methyl-1,2-oxazol-5-yl)carbamoyl]-1-benzothiophene-2-carboxylic acid

C16H12N2O7S — CID 68920655

IUPAC3-(carboxymethoxy)-6-[(3-methyl-1,2-oxazol-5-yl)carbamoyl]-1-benzothiophene-2-carboxylic acid
SMILESCc1cc(NC(=O)c2ccc3c(OCC(=O)O)c(C(=O)O)sc3c2)on1
InChIInChI=1S/C16H12N2O7S/c1-7-4-11(25-18-7)17-15(21)8-2-3-9-10(5-8)26-14(16(22)23)13(9)24-6-12(19)20/h2-5H,6H2,1H3,(H,17,21)(H,19,20)(H,22,23)
InChIKeyUJLMQHWCMVAWOS-UHFFFAOYSA-N
MW376.35 g/mol
LogP2.61
Rot. Bonds6

About 3-(carboxymethoxy)-6-[(3-methyl-1,2-oxazol-5-yl)carbamoyl]-1-benzothiophene-2-carboxylic acid

3-(carboxymethoxy)-6-[(3-methyl-1,2-oxazol-5-yl)carbamoyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 68920655) has the molecular formula C16H12N2O7S and a molecular weight of 376.35 g/mol. Its IUPAC name is 3-(carboxymethoxy)-6-[(3-methyl-1,2-oxazol-5-yl)carbamoyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-6-[(3-methyl-1,2-oxazol-5-yl)carbamoyl]-1-benzothiophene-2-carboxylic acid
PubChem CID68920655
Molecular FormulaC16H12N2O7S
Molecular Weight376.35 g/mol
Exact Mass376.04
IUPAC Name3-(carboxymethoxy)-6-[(3-methyl-1,2-oxazol-5-yl)carbamoyl]-1-benzothiophene-2-carboxylic acid
SMILESCc1cc(NC(=O)c2ccc3c(OCC(=O)O)c(C(=O)O)sc3c2)on1
InChIInChI=1S/C16H12N2O7S/c1-7-4-11(25-18-7)17-15(21)8-2-3-9-10(5-8)26-14(16(22)23)13(9)24-6-12(19)20/h2-5H,6H2,1H3,(H,17,21)(H,19,20)(H,22,23)
InChIKeyUJLMQHWCMVAWOS-UHFFFAOYSA-N
XLogP2.61
TPSA138.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-6-[(3-methyl-1,2-oxazol-5-yl)carbamoyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-6-[(3-methyl-1,2-oxazol-5-yl)carbamoyl]-1-benzothiophene-2-carboxylic acid (CID 68920655) is 3-(carboxymethoxy)-6-[(3-methyl-1,2-oxazol-5-yl)carbamoyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-6-[(3-methyl-1,2-oxazol-5-yl)carbamoyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-6-[(3-methyl-1,2-oxazol-5-yl)carbamoyl]-1-benzothiophene-2-carboxylic acid is Cc1cc(NC(=O)c2ccc3c(OCC(=O)O)c(C(=O)O)sc3c2)on1.
What is the InChIKey of 3-(carboxymethoxy)-6-[(3-methyl-1,2-oxazol-5-yl)carbamoyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is UJLMQHWCMVAWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O7S/c1-7-4-11(25-18-7)17-15(21)8-2-3-9-10(5-8)26-14(16(22)23)13(9)24-6-12(19)20/h2-5H,6H2,1H3,(H,17,21)(H,19,20)(H,22,23).
What are the key properties of 3-(carboxymethoxy)-6-[(3-methyl-1,2-oxazol-5-yl)carbamoyl]-1-benzothiophene-2-carboxylic acid?
3-(carboxymethoxy)-6-[(3-methyl-1,2-oxazol-5-yl)carbamoyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 376.35 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-6-[(3-methyl-1,2-oxazol-5-yl)carbamoyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 68920655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).