4-[(3,4-dimethoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid

C14H14O4S2 — CID 79140243

IUPAC4-[(3,4-dimethoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid
SMILESCOc1ccc(CSc2csc(C(=O)O)c2)cc1OC
InChIInChI=1S/C14H14O4S2/c1-17-11-4-3-9(5-12(11)18-2)7-19-10-6-13(14(15)16)20-8-10/h3-6,8H,7H2,1-2H3,(H,15,16)
InChIKeyWIGBTFMFYPBVLX-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.76
Rot. Bonds6

About 4-[(3,4-dimethoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid

4-[(3,4-dimethoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid (PubChem CID 79140243) has the molecular formula C14H14O4S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 4-[(3,4-dimethoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3,4-dimethoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid
PubChem CID79140243
Molecular FormulaC14H14O4S2
Molecular Weight310.40 g/mol
Exact Mass310.03
IUPAC Name4-[(3,4-dimethoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid
SMILESCOc1ccc(CSc2csc(C(=O)O)c2)cc1OC
InChIInChI=1S/C14H14O4S2/c1-17-11-4-3-9(5-12(11)18-2)7-19-10-6-13(14(15)16)20-8-10/h3-6,8H,7H2,1-2H3,(H,15,16)
InChIKeyWIGBTFMFYPBVLX-UHFFFAOYSA-N
XLogP3.76
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(5-bromo-2-methoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79139067
4-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79150188
4-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79131887
4-[(3,4-dimethoxyphenyl)methoxy]thiophene-2-carboxylic acid
CID 66438880
4-[(5-bromothiophen-3-yl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79139567
2-[(3,4-dimethoxyphenyl)methylsulfanyl]benzoic acid
CID 2817401
4-[(5-ethylthiophen-2-yl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79150186
2-methoxy-4-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
CID 106794194
4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79132461
2-methoxy-4-(pyridin-4-ylsulfanylmethyl)benzoic acid
CID 106794298
4-[(5-chloro-2-fluorophenyl)methylsulfanyl]thiophene-2-carboxylic acid
CID 103046320
1,2-dimethoxy-4-(methylsulfanylmethyl)benzene
CID 12637716

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[(3,4-dimethoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid (CID 79140243) is 4-[(3,4-dimethoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(3,4-dimethoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[(3,4-dimethoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid is COc1ccc(CSc2csc(C(=O)O)c2)cc1OC.
What is the InChIKey of 4-[(3,4-dimethoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid?
The InChIKey is WIGBTFMFYPBVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4S2/c1-17-11-4-3-9(5-12(11)18-2)7-19-10-6-13(14(15)16)20-8-10/h3-6,8H,7H2,1-2H3,(H,15,16).
What are the key properties of 4-[(3,4-dimethoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid?
4-[(3,4-dimethoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid has a molecular weight of 310.40 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 79140243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).