4-methyl-5-[2-(oxolan-3-ylmethoxy)phenyl]thiophene-2-carboxylic acid

C17H18O4S — CID 167945928

IUPAC4-methyl-5-[2-(oxolan-3-ylmethoxy)phenyl]thiophene-2-carboxylic acid
SMILESCc1cc(C(=O)O)sc1-c1ccccc1OCC1CCOC1
InChIInChI=1S/C17H18O4S/c1-11-8-15(17(18)19)22-16(11)13-4-2-3-5-14(13)21-10-12-6-7-20-9-12/h2-5,8,12H,6-7,9-10H2,1H3,(H,18,19)
InChIKeyPDNLGPBKAXNHGZ-UHFFFAOYSA-N
MW318.39 g/mol
LogP3.84
Rot. Bonds5

About 4-methyl-5-[2-(oxolan-3-ylmethoxy)phenyl]thiophene-2-carboxylic acid

4-methyl-5-[2-(oxolan-3-ylmethoxy)phenyl]thiophene-2-carboxylic acid (PubChem CID 167945928) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is 4-methyl-5-[2-(oxolan-3-ylmethoxy)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-5-[2-(oxolan-3-ylmethoxy)phenyl]thiophene-2-carboxylic acid
PubChem CID167945928
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Name4-methyl-5-[2-(oxolan-3-ylmethoxy)phenyl]thiophene-2-carboxylic acid
SMILESCc1cc(C(=O)O)sc1-c1ccccc1OCC1CCOC1
InChIInChI=1S/C17H18O4S/c1-11-8-15(17(18)19)22-16(11)13-4-2-3-5-14(13)21-10-12-6-7-20-9-12/h2-5,8,12H,6-7,9-10H2,1H3,(H,18,19)
InChIKeyPDNLGPBKAXNHGZ-UHFFFAOYSA-N
XLogP3.84
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-3-(oxolan-3-ylmethoxy)benzoic acid
CID 61379995
5-methyl-2-(oxolan-3-ylmethoxy)benzoic acid
CID 61379905
4-methyl-5-(2-methylphenyl)thiophene-2-carboxylic acid
CID 78973991
3-(oxolan-3-ylmethoxy)thiophene-2-carboxylic acid
CID 63336058
2-ethylsulfanyl-6-(oxolan-3-ylmethoxy)benzoic acid
CID 113386253
3-[(2-fluorophenoxy)methyl]oxolane
CID 60773526
3-chloro-4-(oxolan-3-ylmethoxy)benzoic acid
CID 61379805
1-[4-fluoro-2-(oxolan-3-ylmethoxy)phenyl]ethanone
CID 63067473
methyl 3-methoxy-4-(oxolan-3-ylmethoxy)benzoate
CID 117053362
1-[7-(oxolan-3-ylmethoxy)-4,5-dihydrobenzo[g][1]benzothiol-2-yl]ethanone
CID 143267922
N-methyl-2-[4-[2-(oxolan-3-ylmethoxy)phenyl]phenoxy]ethanamine
CID 154742408
[5-fluoro-2-[[(3R)-oxolan-3-yl]methoxy]phenyl]boronic acid
CID 99773305

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[2-(oxolan-3-ylmethoxy)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-methyl-5-[2-(oxolan-3-ylmethoxy)phenyl]thiophene-2-carboxylic acid (CID 167945928) is 4-methyl-5-[2-(oxolan-3-ylmethoxy)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-methyl-5-[2-(oxolan-3-ylmethoxy)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-methyl-5-[2-(oxolan-3-ylmethoxy)phenyl]thiophene-2-carboxylic acid is Cc1cc(C(=O)O)sc1-c1ccccc1OCC1CCOC1.
What is the InChIKey of 4-methyl-5-[2-(oxolan-3-ylmethoxy)phenyl]thiophene-2-carboxylic acid?
The InChIKey is PDNLGPBKAXNHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4S/c1-11-8-15(17(18)19)22-16(11)13-4-2-3-5-14(13)21-10-12-6-7-20-9-12/h2-5,8,12H,6-7,9-10H2,1H3,(H,18,19).
What are the key properties of 4-methyl-5-[2-(oxolan-3-ylmethoxy)phenyl]thiophene-2-carboxylic acid?
4-methyl-5-[2-(oxolan-3-ylmethoxy)phenyl]thiophene-2-carboxylic acid has a molecular weight of 318.39 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[2-(oxolan-3-ylmethoxy)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 167945928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).