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

C20H16N2O6S — CID 68832258

IUPAC3-(carboxymethoxy)-4-methyl-5-[3-(pyridine-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
SMILESCc1c(-c2cccc(NC(=O)c3ccncc3)c2)sc(C(=O)O)c1OCC(=O)O
InChIInChI=1S/C20H16N2O6S/c1-11-16(28-10-15(23)24)18(20(26)27)29-17(11)13-3-2-4-14(9-13)22-19(25)12-5-7-21-8-6-12/h2-9H,10H2,1H3,(H,22,25)(H,23,24)(H,26,27)
InChIKeyPTDVIJKEHCOQRR-UHFFFAOYSA-N
MW412.42 g/mol
LogP3.53
Rot. Bonds7

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

3-(carboxymethoxy)-4-methyl-5-[3-(pyridine-4-carbonylamino)phenyl]thiophene-2-carboxylic acid (PubChem CID 68832258) has the molecular formula C20H16N2O6S and a molecular weight of 412.42 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-methyl-5-[3-(pyridine-4-carbonylamino)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-4-methyl-5-[3-(pyridine-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
PubChem CID68832258
Molecular FormulaC20H16N2O6S
Molecular Weight412.42 g/mol
Exact Mass412.07
IUPAC Name3-(carboxymethoxy)-4-methyl-5-[3-(pyridine-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
SMILESCc1c(-c2cccc(NC(=O)c3ccncc3)c2)sc(C(=O)O)c1OCC(=O)O
InChIInChI=1S/C20H16N2O6S/c1-11-16(28-10-15(23)24)18(20(26)27)29-17(11)13-3-2-4-14(9-13)22-19(25)12-5-7-21-8-6-12/h2-9H,10H2,1H3,(H,22,25)(H,23,24)(H,26,27)
InChIKeyPTDVIJKEHCOQRR-UHFFFAOYSA-N
XLogP3.53
TPSA125.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-methyl-5-[3-(pyridine-4-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-4-methyl-5-[3-(pyridine-4-carbonylamino)phenyl]thiophene-2-carboxylic acid (CID 68832258) is 3-(carboxymethoxy)-4-methyl-5-[3-(pyridine-4-carbonylamino)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-4-methyl-5-[3-(pyridine-4-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-4-methyl-5-[3-(pyridine-4-carbonylamino)phenyl]thiophene-2-carboxylic acid is Cc1c(-c2cccc(NC(=O)c3ccncc3)c2)sc(C(=O)O)c1OCC(=O)O.
What is the InChIKey of 3-(carboxymethoxy)-4-methyl-5-[3-(pyridine-4-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The InChIKey is PTDVIJKEHCOQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O6S/c1-11-16(28-10-15(23)24)18(20(26)27)29-17(11)13-3-2-4-14(9-13)22-19(25)12-5-7-21-8-6-12/h2-9H,10H2,1H3,(H,22,25)(H,23,24)(H,26,27).
What are the key properties of 3-(carboxymethoxy)-4-methyl-5-[3-(pyridine-4-carbonylamino)phenyl]thiophene-2-carboxylic acid?
3-(carboxymethoxy)-4-methyl-5-[3-(pyridine-4-carbonylamino)phenyl]thiophene-2-carboxylic acid has a molecular weight of 412.42 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-4-methyl-5-[3-(pyridine-4-carbonylamino)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68832258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).