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

C25H31NO7S — CID 68833698

IUPAC3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid
SMILESCc1c(-c2cccc(N(CC3CCCCC3)C(=O)OC(C)C)c2)sc(C(=O)O)c1OCC(=O)O
InChIInChI=1S/C25H31NO7S/c1-15(2)33-25(31)26(13-17-8-5-4-6-9-17)19-11-7-10-18(12-19)22-16(3)21(32-14-20(27)28)23(34-22)24(29)30/h7,10-12,15,17H,4-6,8-9,13-14H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyCFHCERAODOFXRK-UHFFFAOYSA-N
MW489.59 g/mol
LogP5.82
Rot. Bonds9

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

3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid (PubChem CID 68833698) has the molecular formula C25H31NO7S and a molecular weight of 489.59 g/mol. Its IUPAC name is 3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid
PubChem CID68833698
Molecular FormulaC25H31NO7S
Molecular Weight489.59 g/mol
Exact Mass489.18
IUPAC Name3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid
SMILESCc1c(-c2cccc(N(CC3CCCCC3)C(=O)OC(C)C)c2)sc(C(=O)O)c1OCC(=O)O
InChIInChI=1S/C25H31NO7S/c1-15(2)33-25(31)26(13-17-8-5-4-6-9-17)19-11-7-10-18(12-19)22-16(3)21(32-14-20(27)28)23(34-22)24(29)30/h7,10-12,15,17H,4-6,8-9,13-14H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyCFHCERAODOFXRK-UHFFFAOYSA-N
XLogP5.82
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.59
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid
CID 68835633
3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68835661
2-[5-[3-[cyclohexylmethyl(4-methylpentanoyl)amino]phenyl]-2-methoxycarbonyl-4-methylthiophen-3-yl]oxyacetic acid
CID 68834113
4-bromo-3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(phenylmethoxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid
CID 68833834
3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexyl(propan-2-yloxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid
CID 68839669
5-[3-[benzoyl(cyclohexylmethyl)amino]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
CID 68836409
5-[3-[[acetyl(cyclohexyl)amino]methyl]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid
CID 68834635
3-(carboxymethoxy)-5-[3-[(1-cyclohexyl-2-oxopropyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68833878
3-(carboxymethoxy)-4-chloro-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid
CID 68835385
3-(carboxymethoxy)-4-chloro-5-[3-[(2-cyanophenyl)carbamoyl-(cyclohexylmethyl)amino]phenyl]thiophene-2-carboxylic acid
CID 68837388
3-(carboxymethoxy)-11-[cyclohexylmethyl(methoxycarbonyl)amino]-5,12-dithiatricyclo[6.4.0.02,6]dodeca-1,3,6,8,10-pentaene-4-carboxylic acid
CID 68546565
3-(carboxymethoxy)-5-[3-[[1-(cyclohexylcarbamoyl)piperidin-4-yl]methylamino]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68835480

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid (CID 68833698) is 3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid is Cc1c(-c2cccc(N(CC3CCCCC3)C(=O)OC(C)C)c2)sc(C(=O)O)c1OCC(=O)O.
What is the InChIKey of 3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid?
The InChIKey is CFHCERAODOFXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO7S/c1-15(2)33-25(31)26(13-17-8-5-4-6-9-17)19-11-7-10-18(12-19)22-16(3)21(32-14-20(27)28)23(34-22)24(29)30/h7,10-12,15,17H,4-6,8-9,13-14H2,1-3H3,(H,27,28)(H,29,30).
What are the key properties of 3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid?
3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid has a molecular weight of 489.59 g/mol, XLogP of 5.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 68833698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).