3-(carboxymethoxy)-4-chloro-5-[3-(pyridine-2-carbonylamino)phenyl]thiophene-2-carboxylic acid

C19H13ClN2O6S — CID 68835029

IUPAC3-(carboxymethoxy)-4-chloro-5-[3-(pyridine-2-carbonylamino)phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(NC(=O)c3ccccn3)c2)c1Cl
InChIInChI=1S/C19H13ClN2O6S/c20-14-15(28-9-13(23)24)17(19(26)27)29-16(14)10-4-3-5-11(8-10)22-18(25)12-6-1-2-7-21-12/h1-8H,9H2,(H,22,25)(H,23,24)(H,26,27)
InChIKeyHLMXIGQCTRSAPB-UHFFFAOYSA-N
MW432.84 g/mol
LogP3.88
Rot. Bonds7

About 3-(carboxymethoxy)-4-chloro-5-[3-(pyridine-2-carbonylamino)phenyl]thiophene-2-carboxylic acid

3-(carboxymethoxy)-4-chloro-5-[3-(pyridine-2-carbonylamino)phenyl]thiophene-2-carboxylic acid (PubChem CID 68835029) has the molecular formula C19H13ClN2O6S and a molecular weight of 432.84 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-(pyridine-2-carbonylamino)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-4-chloro-5-[3-(pyridine-2-carbonylamino)phenyl]thiophene-2-carboxylic acid
PubChem CID68835029
Molecular FormulaC19H13ClN2O6S
Molecular Weight432.84 g/mol
Exact Mass432.02
IUPAC Name3-(carboxymethoxy)-4-chloro-5-[3-(pyridine-2-carbonylamino)phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(NC(=O)c3ccccn3)c2)c1Cl
InChIInChI=1S/C19H13ClN2O6S/c20-14-15(28-9-13(23)24)17(19(26)27)29-16(14)10-4-3-5-11(8-10)22-18(25)12-6-1-2-7-21-12/h1-8H,9H2,(H,22,25)(H,23,24)(H,26,27)
InChIKeyHLMXIGQCTRSAPB-UHFFFAOYSA-N
XLogP3.88
TPSA125.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.84
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(carboxymethoxy)-4-chloro-5-[3-(3,3,3-trifluoropropanoylamino)phenyl]thiophene-2-carboxylic acid
CID 68834522
3-(carboxymethoxy)-4-chloro-5-[3-(4,4,4-trifluorobutanoylamino)phenyl]thiophene-2-carboxylic acid
CID 68834643
3-(carboxymethoxy)-4-chloro-5-(3-phenylmethoxyphenyl)thiophene-2-carboxylic acid
CID 68834023
3-(carboxymethoxy)-4-chloro-5-[3-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylic acid
CID 68834862
4-bromo-3-(carboxymethoxy)-5-[3-[(2-fluorobenzoyl)amino]phenyl]thiophene-2-carboxylic acid
CID 68833376
4-bromo-3-(carboxymethoxy)-5-[3-(furan-3-carbonylamino)phenyl]thiophene-2-carboxylic acid
CID 68832987
3-(carboxymethoxy)-4-chloro-5-[3-[(2,2-dimethylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid
CID 176987850
3-(carboxymethoxy)-4-chloro-5-[3-[[1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
CID 68838037
3-(carboxymethoxy)-4-chloro-5-[3-[(1-propylsulfonylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid
CID 68835541
5-[3-(N-benzyl-4-hydroxyanilino)phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
CID 91273212
5-[3-[[1-[(2-acetamidophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
CID 68833251
3-(carboxymethoxy)-4-chloro-5-[3-[[1-[(2-methylphenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
CID 68834869

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-(pyridine-2-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-(pyridine-2-carbonylamino)phenyl]thiophene-2-carboxylic acid (CID 68835029) is 3-(carboxymethoxy)-4-chloro-5-[3-(pyridine-2-carbonylamino)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-4-chloro-5-[3-(pyridine-2-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-(pyridine-2-carbonylamino)phenyl]thiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC(=O)c3ccccn3)c2)c1Cl.
What is the InChIKey of 3-(carboxymethoxy)-4-chloro-5-[3-(pyridine-2-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The InChIKey is HLMXIGQCTRSAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O6S/c20-14-15(28-9-13(23)24)17(19(26)27)29-16(14)10-4-3-5-11(8-10)22-18(25)12-6-1-2-7-21-12/h1-8H,9H2,(H,22,25)(H,23,24)(H,26,27).
What are the key properties of 3-(carboxymethoxy)-4-chloro-5-[3-(pyridine-2-carbonylamino)phenyl]thiophene-2-carboxylic acid?
3-(carboxymethoxy)-4-chloro-5-[3-(pyridine-2-carbonylamino)phenyl]thiophene-2-carboxylic acid has a molecular weight of 432.84 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-4-chloro-5-[3-(pyridine-2-carbonylamino)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68835029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).