2-[2-(oxan-4-yl)prop-2-enylcarbamoyl]-1-benzothiophene-4-carboxylic acid

C18H19NO4S — CID 167907738

IUPAC2-[2-(oxan-4-yl)prop-2-enylcarbamoyl]-1-benzothiophene-4-carboxylic acid
SMILESC=C(CNC(=O)c1cc2c(C(=O)O)cccc2s1)C1CCOCC1
InChIInChI=1S/C18H19NO4S/c1-11(12-5-7-23-8-6-12)10-19-17(20)16-9-14-13(18(21)22)3-2-4-15(14)24-16/h2-4,9,12H,1,5-8,10H2,(H,19,20)(H,21,22)
InChIKeyRMUKHBAGPPMLNU-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.31
Rot. Bonds5

About 2-[2-(oxan-4-yl)prop-2-enylcarbamoyl]-1-benzothiophene-4-carboxylic acid

2-[2-(oxan-4-yl)prop-2-enylcarbamoyl]-1-benzothiophene-4-carboxylic acid (PubChem CID 167907738) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 2-[2-(oxan-4-yl)prop-2-enylcarbamoyl]-1-benzothiophene-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(oxan-4-yl)prop-2-enylcarbamoyl]-1-benzothiophene-4-carboxylic acid
PubChem CID167907738
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name2-[2-(oxan-4-yl)prop-2-enylcarbamoyl]-1-benzothiophene-4-carboxylic acid
SMILESC=C(CNC(=O)c1cc2c(C(=O)O)cccc2s1)C1CCOCC1
InChIInChI=1S/C18H19NO4S/c1-11(12-5-7-23-8-6-12)10-19-17(20)16-9-14-13(18(21)22)3-2-4-15(14)24-16/h2-4,9,12H,1,5-8,10H2,(H,19,20)(H,21,22)
InChIKeyRMUKHBAGPPMLNU-UHFFFAOYSA-N
XLogP3.31
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(oxan-4-yl)prop-2-enylcarbamoyl]-1-benzothiophene-4-carboxylic acid?
The IUPAC name of 2-[2-(oxan-4-yl)prop-2-enylcarbamoyl]-1-benzothiophene-4-carboxylic acid (CID 167907738) is 2-[2-(oxan-4-yl)prop-2-enylcarbamoyl]-1-benzothiophene-4-carboxylic acid.
What is the SMILES notation for 2-[2-(oxan-4-yl)prop-2-enylcarbamoyl]-1-benzothiophene-4-carboxylic acid?
The canonical SMILES for 2-[2-(oxan-4-yl)prop-2-enylcarbamoyl]-1-benzothiophene-4-carboxylic acid is C=C(CNC(=O)c1cc2c(C(=O)O)cccc2s1)C1CCOCC1.
What is the InChIKey of 2-[2-(oxan-4-yl)prop-2-enylcarbamoyl]-1-benzothiophene-4-carboxylic acid?
The InChIKey is RMUKHBAGPPMLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-11(12-5-7-23-8-6-12)10-19-17(20)16-9-14-13(18(21)22)3-2-4-15(14)24-16/h2-4,9,12H,1,5-8,10H2,(H,19,20)(H,21,22).
What are the key properties of 2-[2-(oxan-4-yl)prop-2-enylcarbamoyl]-1-benzothiophene-4-carboxylic acid?
2-[2-(oxan-4-yl)prop-2-enylcarbamoyl]-1-benzothiophene-4-carboxylic acid has a molecular weight of 345.42 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(oxan-4-yl)prop-2-enylcarbamoyl]-1-benzothiophene-4-carboxylic acid is sourced from PubChem (CID 167907738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).