3-(3-methoxyphenyl)sulfanyl-1-benzothiophene-2-carboxylic acid

C16H12O3S2 — CID 19347988

IUPAC3-(3-methoxyphenyl)sulfanyl-1-benzothiophene-2-carboxylic acid
SMILESCOc1cccc(Sc2c(C(=O)O)sc3ccccc23)c1
InChIInChI=1S/C16H12O3S2/c1-19-10-5-4-6-11(9-10)20-14-12-7-2-3-8-13(12)21-15(14)16(17)18/h2-9H,1H3,(H,17,18)
InChIKeyMDZYCFGFUYNVSV-UHFFFAOYSA-N
MW316.40 g/mol
LogP4.76
Rot. Bonds4

About 3-(3-methoxyphenyl)sulfanyl-1-benzothiophene-2-carboxylic acid

3-(3-methoxyphenyl)sulfanyl-1-benzothiophene-2-carboxylic acid (PubChem CID 19347988) has the molecular formula C16H12O3S2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)sulfanyl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-methoxyphenyl)sulfanyl-1-benzothiophene-2-carboxylic acid
PubChem CID19347988
Molecular FormulaC16H12O3S2
Molecular Weight316.40 g/mol
Exact Mass316.02
IUPAC Name3-(3-methoxyphenyl)sulfanyl-1-benzothiophene-2-carboxylic acid
SMILESCOc1cccc(Sc2c(C(=O)O)sc3ccccc23)c1
InChIInChI=1S/C16H12O3S2/c1-19-10-5-4-6-11(9-10)20-14-12-7-2-3-8-13(12)21-15(14)16(17)18/h2-9H,1H3,(H,17,18)
InChIKeyMDZYCFGFUYNVSV-UHFFFAOYSA-N
XLogP4.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)sulfanyl-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(3-methoxyphenyl)sulfanyl-1-benzothiophene-2-carboxylic acid (CID 19347988) is 3-(3-methoxyphenyl)sulfanyl-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(3-methoxyphenyl)sulfanyl-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(3-methoxyphenyl)sulfanyl-1-benzothiophene-2-carboxylic acid is COc1cccc(Sc2c(C(=O)O)sc3ccccc23)c1.
What is the InChIKey of 3-(3-methoxyphenyl)sulfanyl-1-benzothiophene-2-carboxylic acid?
The InChIKey is MDZYCFGFUYNVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O3S2/c1-19-10-5-4-6-11(9-10)20-14-12-7-2-3-8-13(12)21-15(14)16(17)18/h2-9H,1H3,(H,17,18).
What are the key properties of 3-(3-methoxyphenyl)sulfanyl-1-benzothiophene-2-carboxylic acid?
3-(3-methoxyphenyl)sulfanyl-1-benzothiophene-2-carboxylic acid has a molecular weight of 316.40 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)sulfanyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 19347988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).