5-(1,3-dihydro-2-benzofuran-5-yl)-4-methylthiophene-2-carboxylic acid

C14H12O3S — CID 79996984

IUPAC5-(1,3-dihydro-2-benzofuran-5-yl)-4-methylthiophene-2-carboxylic acid
SMILESCc1cc(C(=O)O)sc1-c1ccc2c(c1)COC2
InChIInChI=1S/C14H12O3S/c1-8-4-12(14(15)16)18-13(8)9-2-3-10-6-17-7-11(10)5-9/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyXHRSYXHWKIUNLK-UHFFFAOYSA-N
MW260.31 g/mol
LogP3.45
Rot. Bonds2

About 5-(1,3-dihydro-2-benzofuran-5-yl)-4-methylthiophene-2-carboxylic acid

5-(1,3-dihydro-2-benzofuran-5-yl)-4-methylthiophene-2-carboxylic acid (PubChem CID 79996984) has the molecular formula C14H12O3S and a molecular weight of 260.31 g/mol. Its IUPAC name is 5-(1,3-dihydro-2-benzofuran-5-yl)-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(1,3-dihydro-2-benzofuran-5-yl)-4-methylthiophene-2-carboxylic acid
PubChem CID79996984
Molecular FormulaC14H12O3S
Molecular Weight260.31 g/mol
Exact Mass260.05
IUPAC Name5-(1,3-dihydro-2-benzofuran-5-yl)-4-methylthiophene-2-carboxylic acid
SMILESCc1cc(C(=O)O)sc1-c1ccc2c(c1)COC2
InChIInChI=1S/C14H12O3S/c1-8-4-12(14(15)16)18-13(8)9-2-3-10-6-17-7-11(10)5-9/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyXHRSYXHWKIUNLK-UHFFFAOYSA-N
XLogP3.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4H,5H-naphtho(1,2-b)thiophene-2-carboxylic acid
CID 695450
4-(Thiophen-2-yl)benzoic acid
CID 736498
4-(3-Thienyl)benzoic acid
CID 736862
Ethyl 4,5-dihydronaphtho[1,2-b]thiophene-2-carboxylate
CID 695057
5-[1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-vinyl]-thiophene-2-carboxylic acid
CID 10043729
6-Fluoro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
CID 127028001
Namirotene
CID 6436049
3-(Thiophen-3-yl)benzoic acid
CID 4047610
5-(4-Methylphenyl)thiophene-2-carboxylic acid
CID 12323209
2-(Thiophen-2-yl)benzoic acid
CID 5105623
5-(o-Tolyl)thiophene-2-carboxylic acid
CID 16060152
4-(2-Thienylmethyl)benzoic acid
CID 20038987

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dihydro-2-benzofuran-5-yl)-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 5-(1,3-dihydro-2-benzofuran-5-yl)-4-methylthiophene-2-carboxylic acid (CID 79996984) is 5-(1,3-dihydro-2-benzofuran-5-yl)-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-(1,3-dihydro-2-benzofuran-5-yl)-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 5-(1,3-dihydro-2-benzofuran-5-yl)-4-methylthiophene-2-carboxylic acid is Cc1cc(C(=O)O)sc1-c1ccc2c(c1)COC2.
What is the InChIKey of 5-(1,3-dihydro-2-benzofuran-5-yl)-4-methylthiophene-2-carboxylic acid?
The InChIKey is XHRSYXHWKIUNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3S/c1-8-4-12(14(15)16)18-13(8)9-2-3-10-6-17-7-11(10)5-9/h2-5H,6-7H2,1H3,(H,15,16).
What are the key properties of 5-(1,3-dihydro-2-benzofuran-5-yl)-4-methylthiophene-2-carboxylic acid?
5-(1,3-dihydro-2-benzofuran-5-yl)-4-methylthiophene-2-carboxylic acid has a molecular weight of 260.31 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dihydro-2-benzofuran-5-yl)-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 79996984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).