5-phenylmethoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylic acid

C19H18O4S — CID 14673588

IUPAC5-phenylmethoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylic acid
SMILESCC(C)Oc1c(C(=O)O)sc2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C19H18O4S/c1-12(2)23-17-15-10-14(22-11-13-6-4-3-5-7-13)8-9-16(15)24-18(17)19(20)21/h3-10,12H,11H2,1-2H3,(H,20,21)
InChIKeyMFIHFDWJBWXRFD-UHFFFAOYSA-N
MW342.42 g/mol
LogP4.97
Rot. Bonds6

About 5-phenylmethoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylic acid

5-phenylmethoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylic acid (PubChem CID 14673588) has the molecular formula C19H18O4S and a molecular weight of 342.42 g/mol. Its IUPAC name is 5-phenylmethoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-phenylmethoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylic acid
PubChem CID14673588
Molecular FormulaC19H18O4S
Molecular Weight342.42 g/mol
Exact Mass342.09
IUPAC Name5-phenylmethoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylic acid
SMILESCC(C)Oc1c(C(=O)O)sc2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C19H18O4S/c1-12(2)23-17-15-10-14(22-11-13-6-4-3-5-7-13)8-9-16(15)24-18(17)19(20)21/h3-10,12H,11H2,1-2H3,(H,20,21)
InChIKeyMFIHFDWJBWXRFD-UHFFFAOYSA-N
XLogP4.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-phenylmethoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-phenylmethoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylic acid (CID 14673588) is 5-phenylmethoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-phenylmethoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-phenylmethoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylic acid is CC(C)Oc1c(C(=O)O)sc2ccc(OCc3ccccc3)cc12.
What is the InChIKey of 5-phenylmethoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylic acid?
The InChIKey is MFIHFDWJBWXRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4S/c1-12(2)23-17-15-10-14(22-11-13-6-4-3-5-7-13)8-9-16(15)24-18(17)19(20)21/h3-10,12H,11H2,1-2H3,(H,20,21).
What are the key properties of 5-phenylmethoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylic acid?
5-phenylmethoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylic acid has a molecular weight of 342.42 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylmethoxy-3-propan-2-yloxy-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 14673588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).