3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid

C26H28N2O6S2 — CID 68835661

IUPAC3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid
SMILESCc1c(-c2cccc(N(CC3CCCCC3)C(=O)Nc3ccsc3)c2)sc(C(=O)O)c1OCC(=O)O
InChIInChI=1S/C26H28N2O6S2/c1-16-22(34-14-21(29)30)24(25(31)32)36-23(16)18-8-5-9-20(12-18)28(13-17-6-3-2-4-7-17)26(33)27-19-10-11-35-15-19/h5,8-12,15,17H,2-4,6-7,13-14H2,1H3,(H,27,33)(H,29,30)(H,31,32)
InChIKeyXUIRTUVPRSAZGP-UHFFFAOYSA-N
MW528.65 g/mol
LogP6.57
Rot. Bonds9

About 3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid

3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid (PubChem CID 68835661) has the molecular formula C26H28N2O6S2 and a molecular weight of 528.65 g/mol. Its IUPAC name is 3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid
PubChem CID68835661
Molecular FormulaC26H28N2O6S2
Molecular Weight528.65 g/mol
Exact Mass528.14
IUPAC Name3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid
SMILESCc1c(-c2cccc(N(CC3CCCCC3)C(=O)Nc3ccsc3)c2)sc(C(=O)O)c1OCC(=O)O
InChIInChI=1S/C26H28N2O6S2/c1-16-22(34-14-21(29)30)24(25(31)32)36-23(16)18-8-5-9-20(12-18)28(13-17-6-3-2-4-7-17)26(33)27-19-10-11-35-15-19/h5,8-12,15,17H,2-4,6-7,13-14H2,1H3,(H,27,33)(H,29,30)(H,31,32)
InChIKeyXUIRTUVPRSAZGP-UHFFFAOYSA-N
XLogP6.57
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid (CID 68835661) is 3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid is Cc1c(-c2cccc(N(CC3CCCCC3)C(=O)Nc3ccsc3)c2)sc(C(=O)O)c1OCC(=O)O.
What is the InChIKey of 3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid?
The InChIKey is XUIRTUVPRSAZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6S2/c1-16-22(34-14-21(29)30)24(25(31)32)36-23(16)18-8-5-9-20(12-18)28(13-17-6-3-2-4-7-17)26(33)27-19-10-11-35-15-19/h5,8-12,15,17H,2-4,6-7,13-14H2,1H3,(H,27,33)(H,29,30)(H,31,32).
What are the key properties of 3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid?
3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid has a molecular weight of 528.65 g/mol, XLogP of 6.57, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 68835661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).