methyl 5-[3-[cyclohexyl(methyl)amino]phenyl]-3-(2-ethoxy-2-oxoethoxy)-4-methylthiophene-2-carboxylate

C24H31NO5S — CID 68833538

IUPACmethyl 5-[3-[cyclohexyl(methyl)amino]phenyl]-3-(2-ethoxy-2-oxoethoxy)-4-methylthiophene-2-carboxylate
SMILESCCOC(=O)COc1c(C(=O)OC)sc(-c2cccc(N(C)C3CCCCC3)c2)c1C
InChIInChI=1S/C24H31NO5S/c1-5-29-20(26)15-30-21-16(2)22(31-23(21)24(27)28-4)17-10-9-13-19(14-17)25(3)18-11-7-6-8-12-18/h9-10,13-14,18H,5-8,11-12,15H2,1-4H3
InChIKeyOQAPUJZEGYUDOP-UHFFFAOYSA-N
MW445.58 g/mol
LogP5.22
Rot. Bonds8

About methyl 5-[3-[cyclohexyl(methyl)amino]phenyl]-3-(2-ethoxy-2-oxoethoxy)-4-methylthiophene-2-carboxylate

methyl 5-[3-[cyclohexyl(methyl)amino]phenyl]-3-(2-ethoxy-2-oxoethoxy)-4-methylthiophene-2-carboxylate (PubChem CID 68833538) has the molecular formula C24H31NO5S and a molecular weight of 445.58 g/mol. Its IUPAC name is methyl 5-[3-[cyclohexyl(methyl)amino]phenyl]-3-(2-ethoxy-2-oxoethoxy)-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[cyclohexyl(methyl)amino]phenyl]-3-(2-ethoxy-2-oxoethoxy)-4-methylthiophene-2-carboxylate
PubChem CID68833538
Molecular FormulaC24H31NO5S
Molecular Weight445.58 g/mol
Exact Mass445.19
IUPAC Namemethyl 5-[3-[cyclohexyl(methyl)amino]phenyl]-3-(2-ethoxy-2-oxoethoxy)-4-methylthiophene-2-carboxylate
SMILESCCOC(=O)COc1c(C(=O)OC)sc(-c2cccc(N(C)C3CCCCC3)c2)c1C
InChIInChI=1S/C24H31NO5S/c1-5-29-20(26)15-30-21-16(2)22(31-23(21)24(27)28-4)17-10-9-13-19(14-17)25(3)18-11-7-6-8-12-18/h9-10,13-14,18H,5-8,11-12,15H2,1-4H3
InChIKeyOQAPUJZEGYUDOP-UHFFFAOYSA-N
XLogP5.22
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.58
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-[3-[cyclohexylmethyl(4-methylpentanoyl)amino]phenyl]-2-methoxycarbonyl-4-methylthiophen-3-yl]oxyacetic acid
CID 68834113
methyl 4-bromo-5-[3-[cyclohexyl-(ethylcarbamoylamino)methyl]phenyl]-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate
CID 68833534
methyl 5-[3-[acetyl(pyridin-4-yl)amino]phenyl]-4-bromo-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate
CID 90730742
2-[4-bromo-5-[3-[cyclohexyl(3-phenylprop-2-enoyl)amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid
CID 68833977
methyl 4-bromo-5-[3-[cyclohexylmethyl(2-methylpropanoyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
CID 68834627
5-[3-[[acetyl(cyclohexyl)amino]methyl]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid
CID 68834635
methyl 4-bromo-5-[3-[cyclohexylmethyl(methoxycarbonyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
CID 68835269
3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68833698
5-[3-[2-(5-bromo-2-methoxyphenyl)ethylcarbamoyl-cyclohexylamino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid
CID 68834897
ethyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(piperidin-4-ylamino)phenyl]thiophene-2-carboxylate
CID 146363001
methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(4-methylphenyl)methylamino]phenyl]thiophene-2-carboxylate
CID 68837432
3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68835661

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[cyclohexyl(methyl)amino]phenyl]-3-(2-ethoxy-2-oxoethoxy)-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[cyclohexyl(methyl)amino]phenyl]-3-(2-ethoxy-2-oxoethoxy)-4-methylthiophene-2-carboxylate (CID 68833538) is methyl 5-[3-[cyclohexyl(methyl)amino]phenyl]-3-(2-ethoxy-2-oxoethoxy)-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[cyclohexyl(methyl)amino]phenyl]-3-(2-ethoxy-2-oxoethoxy)-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[cyclohexyl(methyl)amino]phenyl]-3-(2-ethoxy-2-oxoethoxy)-4-methylthiophene-2-carboxylate is CCOC(=O)COc1c(C(=O)OC)sc(-c2cccc(N(C)C3CCCCC3)c2)c1C.
What is the InChIKey of methyl 5-[3-[cyclohexyl(methyl)amino]phenyl]-3-(2-ethoxy-2-oxoethoxy)-4-methylthiophene-2-carboxylate?
The InChIKey is OQAPUJZEGYUDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5S/c1-5-29-20(26)15-30-21-16(2)22(31-23(21)24(27)28-4)17-10-9-13-19(14-17)25(3)18-11-7-6-8-12-18/h9-10,13-14,18H,5-8,11-12,15H2,1-4H3.
What are the key properties of methyl 5-[3-[cyclohexyl(methyl)amino]phenyl]-3-(2-ethoxy-2-oxoethoxy)-4-methylthiophene-2-carboxylate?
methyl 5-[3-[cyclohexyl(methyl)amino]phenyl]-3-(2-ethoxy-2-oxoethoxy)-4-methylthiophene-2-carboxylate has a molecular weight of 445.58 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[cyclohexyl(methyl)amino]phenyl]-3-(2-ethoxy-2-oxoethoxy)-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 68833538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).