4-[(3-methoxyphenyl)sulfinylmethyl]-5-methylthiophene-2-carboxylic acid

C14H14O4S2 — CID 80727831

IUPAC4-[(3-methoxyphenyl)sulfinylmethyl]-5-methylthiophene-2-carboxylic acid
SMILESCOc1cccc(S(=O)Cc2cc(C(=O)O)sc2C)c1
InChIInChI=1S/C14H14O4S2/c1-9-10(6-13(19-9)14(15)16)8-20(17)12-5-3-4-11(7-12)18-2/h3-7H,8H2,1-2H3,(H,15,16)
InChIKeyCWRUOALQTXGUML-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.07
Rot. Bonds5

About 4-[(3-methoxyphenyl)sulfinylmethyl]-5-methylthiophene-2-carboxylic acid

4-[(3-methoxyphenyl)sulfinylmethyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 80727831) has the molecular formula C14H14O4S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 4-[(3-methoxyphenyl)sulfinylmethyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3-methoxyphenyl)sulfinylmethyl]-5-methylthiophene-2-carboxylic acid
PubChem CID80727831
Molecular FormulaC14H14O4S2
Molecular Weight310.40 g/mol
Exact Mass310.03
IUPAC Name4-[(3-methoxyphenyl)sulfinylmethyl]-5-methylthiophene-2-carboxylic acid
SMILESCOc1cccc(S(=O)Cc2cc(C(=O)O)sc2C)c1
InChIInChI=1S/C14H14O4S2/c1-9-10(6-13(19-9)14(15)16)8-20(17)12-5-3-4-11(7-12)18-2/h3-7H,8H2,1-2H3,(H,15,16)
InChIKeyCWRUOALQTXGUML-UHFFFAOYSA-N
XLogP3.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3,4-dichlorophenyl)sulfinylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80728325
4-[(3-methoxy-N-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid
CID 80727338
5-[(3-methoxyphenyl)sulfinylmethyl]-3-methylfuran-2-carboxylic acid
CID 61301771
[4-[(3-methoxyphenyl)sulfinylmethyl]-3-methylphenyl]methanamine
CID 114486186
4-(3-methoxyphenyl)sulfinylbutanoic acid
CID 61304341
1-(3-methoxyphenyl)sulfinylbutan-2-one
CID 64640851
3-bromo-4-[(3-methoxyphenyl)sulfinylmethyl]aniline
CID 61303008
5-methyl-4-(pyridin-3-yloxymethyl)thiophene-2-carboxylic acid
CID 80730982
4-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80731350
[3-fluoro-4-[(3-methoxyphenyl)sulfinylmethyl]phenyl]methanamine
CID 81328422
2-acetamido-3-(3-methoxyphenyl)sulfinylpropanoic acid
CID 64583525
3-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]benzoic acid
CID 104794335

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxyphenyl)sulfinylmethyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[(3-methoxyphenyl)sulfinylmethyl]-5-methylthiophene-2-carboxylic acid (CID 80727831) is 4-[(3-methoxyphenyl)sulfinylmethyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(3-methoxyphenyl)sulfinylmethyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[(3-methoxyphenyl)sulfinylmethyl]-5-methylthiophene-2-carboxylic acid is COc1cccc(S(=O)Cc2cc(C(=O)O)sc2C)c1.
What is the InChIKey of 4-[(3-methoxyphenyl)sulfinylmethyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is CWRUOALQTXGUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4S2/c1-9-10(6-13(19-9)14(15)16)8-20(17)12-5-3-4-11(7-12)18-2/h3-7H,8H2,1-2H3,(H,15,16).
What are the key properties of 4-[(3-methoxyphenyl)sulfinylmethyl]-5-methylthiophene-2-carboxylic acid?
4-[(3-methoxyphenyl)sulfinylmethyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 310.40 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxyphenyl)sulfinylmethyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 80727831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).