4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)thiophene-2-carboxylic acid

C14H12O2S3 — CID 79213280

IUPAC4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(SCC2Cc3ccccc3S2)cs1
InChIInChI=1S/C14H12O2S3/c15-14(16)13-6-10(7-18-13)17-8-11-5-9-3-1-2-4-12(9)19-11/h1-4,6-7,11H,5,8H2,(H,15,16)
InChIKeyQQOYTEURVGQZSQ-UHFFFAOYSA-N
MW308.45 g/mol
LogP4.26
Rot. Bonds4

About 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)thiophene-2-carboxylic acid

4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)thiophene-2-carboxylic acid (PubChem CID 79213280) has the molecular formula C14H12O2S3 and a molecular weight of 308.45 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)thiophene-2-carboxylic acid
PubChem CID79213280
Molecular FormulaC14H12O2S3
Molecular Weight308.45 g/mol
Exact Mass308.00
IUPAC Name4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(SCC2Cc3ccccc3S2)cs1
InChIInChI=1S/C14H12O2S3/c15-14(16)13-6-10(7-18-13)17-8-11-5-9-3-1-2-4-12(9)19-11/h1-4,6-7,11H,5,8H2,(H,15,16)
InChIKeyQQOYTEURVGQZSQ-UHFFFAOYSA-N
XLogP4.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2,3-dihydro-1-benzothiophene
CID 79322659
3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-2-methylpropanoic acid
CID 79212466
2-amino-3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)propanoic acid
CID 79223038
2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)pyrimidine
CID 79326097
2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-4-methyl-1,3-thiazole
CID 79325640
4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79140147
2-amino-2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,3,3-trifluoropropanoic acid
CID 79223103
1-[3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)phenyl]-N-methylethanamine
CID 79205934
4-(2,3-dihydro-1-benzothiophen-2-yl)butanoic acid
CID 81009486
methyl 3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-2-methylpropanoate
CID 79213130
2-[carboxymethyl(2,3-dihydro-1-benzothiophen-2-ylmethyl)amino]acetic acid
CID 79227316
2-[N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)anilino]acetic acid
CID 79228516

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)thiophene-2-carboxylic acid?
The IUPAC name of 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)thiophene-2-carboxylic acid (CID 79213280) is 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)thiophene-2-carboxylic acid?
The canonical SMILES for 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)thiophene-2-carboxylic acid is O=C(O)c1cc(SCC2Cc3ccccc3S2)cs1.
What is the InChIKey of 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)thiophene-2-carboxylic acid?
The InChIKey is QQOYTEURVGQZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2S3/c15-14(16)13-6-10(7-18-13)17-8-11-5-9-3-1-2-4-12(9)19-11/h1-4,6-7,11H,5,8H2,(H,15,16).
What are the key properties of 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)thiophene-2-carboxylic acid?
4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)thiophene-2-carboxylic acid has a molecular weight of 308.45 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 79213280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).