3-(carboxymethoxy)-4-chloro-5-(3-phenylmethoxyphenyl)thiophene-2-carboxylic acid

C20H15ClO6S — CID 68834023

IUPAC3-(carboxymethoxy)-4-chloro-5-(3-phenylmethoxyphenyl)thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(OCc3ccccc3)c2)c1Cl
InChIInChI=1S/C20H15ClO6S/c21-16-17(27-11-15(22)23)19(20(24)25)28-18(16)13-7-4-8-14(9-13)26-10-12-5-2-1-3-6-12/h1-9H,10-11H2,(H,22,23)(H,24,25)
InChIKeyXIBHYZFJWNVTCB-UHFFFAOYSA-N
MW418.85 g/mol
LogP4.81
Rot. Bonds8

About 3-(carboxymethoxy)-4-chloro-5-(3-phenylmethoxyphenyl)thiophene-2-carboxylic acid

3-(carboxymethoxy)-4-chloro-5-(3-phenylmethoxyphenyl)thiophene-2-carboxylic acid (PubChem CID 68834023) has the molecular formula C20H15ClO6S and a molecular weight of 418.85 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-(3-phenylmethoxyphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-4-chloro-5-(3-phenylmethoxyphenyl)thiophene-2-carboxylic acid
PubChem CID68834023
Molecular FormulaC20H15ClO6S
Molecular Weight418.85 g/mol
Exact Mass418.03
IUPAC Name3-(carboxymethoxy)-4-chloro-5-(3-phenylmethoxyphenyl)thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(OCc3ccccc3)c2)c1Cl
InChIInChI=1S/C20H15ClO6S/c21-16-17(27-11-15(22)23)19(20(24)25)28-18(16)13-7-4-8-14(9-13)26-10-12-5-2-1-3-6-12/h1-9H,10-11H2,(H,22,23)(H,24,25)
InChIKeyXIBHYZFJWNVTCB-UHFFFAOYSA-N
XLogP4.81
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.85
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(N-benzyl-4-hydroxyanilino)phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
CID 91273212
5-[3-[(N-acetyl-4-phenylanilino)methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
CID 68833418
5-[3-[[acetyl-[(4-chlorophenyl)methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
CID 68832958
3-(carboxymethoxy)-4-chloro-5-[3-[(3-methyl-3,3a-dihydro-2H-[1,2,5]oxadiazolo[2,3-a]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylic acid
CID 68835109
3-(carboxymethoxy)-4-chloro-5-[3-(pyridine-2-carbonylamino)phenyl]thiophene-2-carboxylic acid
CID 68835029
5-[3-[(N-acetyl-4-chloroanilino)methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
CID 68834566
5-[3-(2,1,3-benzoxadiazol-5-ylmethoxy)phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid
CID 68832232
3-(carboxymethoxy)-4-chloro-5-[3-(3,3,3-trifluoropropanoylamino)phenyl]thiophene-2-carboxylic acid
CID 68834522
3-(carboxymethoxy)-4-chloro-5-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]thiophene-2-carboxylic acid
CID 68833605
3-(carboxymethoxy)-4-chloro-5-(4-formylphenyl)thiophene-2-carboxylic acid
CID 87593374
4-bromo-3-(carboxymethoxy)-5-(4-hydroxy-3-phenylmethoxyphenyl)thiophene-2-carboxylic acid
CID 68835861
3-(carboxymethoxy)-4-chloro-5-[3-[(3-methyl-3,3a,4,6-tetrahydro-2H-[1,2]oxazolo[4,5-c]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylic acid
CID 91141611

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-chloro-5-(3-phenylmethoxyphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-(3-phenylmethoxyphenyl)thiophene-2-carboxylic acid (CID 68834023) is 3-(carboxymethoxy)-4-chloro-5-(3-phenylmethoxyphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-4-chloro-5-(3-phenylmethoxyphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-(3-phenylmethoxyphenyl)thiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2cccc(OCc3ccccc3)c2)c1Cl.
What is the InChIKey of 3-(carboxymethoxy)-4-chloro-5-(3-phenylmethoxyphenyl)thiophene-2-carboxylic acid?
The InChIKey is XIBHYZFJWNVTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClO6S/c21-16-17(27-11-15(22)23)19(20(24)25)28-18(16)13-7-4-8-14(9-13)26-10-12-5-2-1-3-6-12/h1-9H,10-11H2,(H,22,23)(H,24,25).
What are the key properties of 3-(carboxymethoxy)-4-chloro-5-(3-phenylmethoxyphenyl)thiophene-2-carboxylic acid?
3-(carboxymethoxy)-4-chloro-5-(3-phenylmethoxyphenyl)thiophene-2-carboxylic acid has a molecular weight of 418.85 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-4-chloro-5-(3-phenylmethoxyphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 68834023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).