3-(carboxymethoxy)-4-methyl-5-[3-(pyridin-3-ylmethylamino)phenyl]thiophene-2-carboxylic acid

C20H18N2O5S — CID 68832768

IUPAC3-(carboxymethoxy)-4-methyl-5-[3-(pyridin-3-ylmethylamino)phenyl]thiophene-2-carboxylic acid
SMILESCc1c(-c2cccc(NCc3cccnc3)c2)sc(C(=O)O)c1OCC(=O)O
InChIInChI=1S/C20H18N2O5S/c1-12-17(27-11-16(23)24)19(20(25)26)28-18(12)14-5-2-6-15(8-14)22-10-13-4-3-7-21-9-13/h2-9,22H,10-11H2,1H3,(H,23,24)(H,25,26)
InChIKeyPKVPEONRGUSOMN-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.89
Rot. Bonds8

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

3-(carboxymethoxy)-4-methyl-5-[3-(pyridin-3-ylmethylamino)phenyl]thiophene-2-carboxylic acid (PubChem CID 68832768) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-methyl-5-[3-(pyridin-3-ylmethylamino)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-4-methyl-5-[3-(pyridin-3-ylmethylamino)phenyl]thiophene-2-carboxylic acid
PubChem CID68832768
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Name3-(carboxymethoxy)-4-methyl-5-[3-(pyridin-3-ylmethylamino)phenyl]thiophene-2-carboxylic acid
SMILESCc1c(-c2cccc(NCc3cccnc3)c2)sc(C(=O)O)c1OCC(=O)O
InChIInChI=1S/C20H18N2O5S/c1-12-17(27-11-16(23)24)19(20(25)26)28-18(12)14-5-2-6-15(8-14)22-10-13-4-3-7-21-9-13/h2-9,22H,10-11H2,1H3,(H,23,24)(H,25,26)
InChIKeyPKVPEONRGUSOMN-UHFFFAOYSA-N
XLogP3.89
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.89
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-(pyridin-3-ylmethylamino)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-4-methyl-5-[3-(pyridin-3-ylmethylamino)phenyl]thiophene-2-carboxylic acid (CID 68832768) is 3-(carboxymethoxy)-4-methyl-5-[3-(pyridin-3-ylmethylamino)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-4-methyl-5-[3-(pyridin-3-ylmethylamino)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-4-methyl-5-[3-(pyridin-3-ylmethylamino)phenyl]thiophene-2-carboxylic acid is Cc1c(-c2cccc(NCc3cccnc3)c2)sc(C(=O)O)c1OCC(=O)O.
What is the InChIKey of 3-(carboxymethoxy)-4-methyl-5-[3-(pyridin-3-ylmethylamino)phenyl]thiophene-2-carboxylic acid?
The InChIKey is PKVPEONRGUSOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-12-17(27-11-16(23)24)19(20(25)26)28-18(12)14-5-2-6-15(8-14)22-10-13-4-3-7-21-9-13/h2-9,22H,10-11H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 3-(carboxymethoxy)-4-methyl-5-[3-(pyridin-3-ylmethylamino)phenyl]thiophene-2-carboxylic acid?
3-(carboxymethoxy)-4-methyl-5-[3-(pyridin-3-ylmethylamino)phenyl]thiophene-2-carboxylic acid has a molecular weight of 398.44 g/mol, XLogP of 3.89, 8 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-(pyridin-3-ylmethylamino)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68832768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).