ethyl 2-[(2-cyclohexylacetyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate

C24H26N2O5S — CID 110496186

IUPACethyl 2-[(2-cyclohexylacetyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)sc1NC(=O)CC1CCCCC1
InChIInChI=1S/C24H26N2O5S/c1-2-31-24(30)19-13-16(14-26-22(28)17-10-6-7-11-18(17)23(26)29)32-21(19)25-20(27)12-15-8-4-3-5-9-15/h6-7,10-11,13,15H,2-5,8-9,12,14H2,1H3,(H,25,27)
InChIKeyBKXIRBHPDPNUPK-UHFFFAOYSA-N
MW454.55 g/mol
LogP4.63
Rot. Bonds7

About ethyl 2-[(2-cyclohexylacetyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate

ethyl 2-[(2-cyclohexylacetyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate (PubChem CID 110496186) has the molecular formula C24H26N2O5S and a molecular weight of 454.55 g/mol. Its IUPAC name is ethyl 2-[(2-cyclohexylacetyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-cyclohexylacetyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate
PubChem CID110496186
Molecular FormulaC24H26N2O5S
Molecular Weight454.55 g/mol
Exact Mass454.16
IUPAC Nameethyl 2-[(2-cyclohexylacetyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)sc1NC(=O)CC1CCCCC1
InChIInChI=1S/C24H26N2O5S/c1-2-31-24(30)19-13-16(14-26-22(28)17-10-6-7-11-18(17)23(26)29)32-21(19)25-20(27)12-15-8-4-3-5-9-15/h6-7,10-11,13,15H,2-5,8-9,12,14H2,1H3,(H,25,27)
InChIKeyBKXIRBHPDPNUPK-UHFFFAOYSA-N
XLogP4.63
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-acetamido-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate
CID 110496069
ethyl 2-[(2-cyclopentylacetyl)amino]-5-ethylthiophene-3-carboxylate
CID 60629911
ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-(2-methylpropanoylamino)thiophene-3-carboxylate
CID 110496073
ethyl 2-[(4-bromobenzoyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate
CID 110496091
ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[[4-(trifluoromethyl)benzoyl]amino]thiophene-3-carboxylate
CID 110496170
ethyl 2-[(2,5-difluorobenzoyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate
CID 110496214
ethyl 2-[(3,4-dimethylphenyl)sulfonylamino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate
CID 110504734
ethyl 2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate
CID 110496175
ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[[(E)-3-(4-propoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 110496192
ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[(4-methoxy-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 110496180
ethyl 2-[[2-(3-cyclohexyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 55546453
ethyl 2-(cyclohexanecarbonylamino)-5-propylthiophene-3-carboxylate
CID 46095143

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-cyclohexylacetyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-cyclohexylacetyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate (CID 110496186) is ethyl 2-[(2-cyclohexylacetyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-cyclohexylacetyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-cyclohexylacetyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate is CCOC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)sc1NC(=O)CC1CCCCC1.
What is the InChIKey of ethyl 2-[(2-cyclohexylacetyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate?
The InChIKey is BKXIRBHPDPNUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5S/c1-2-31-24(30)19-13-16(14-26-22(28)17-10-6-7-11-18(17)23(26)29)32-21(19)25-20(27)12-15-8-4-3-5-9-15/h6-7,10-11,13,15H,2-5,8-9,12,14H2,1H3,(H,25,27).
What are the key properties of ethyl 2-[(2-cyclohexylacetyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate?
ethyl 2-[(2-cyclohexylacetyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate has a molecular weight of 454.55 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-cyclohexylacetyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate is sourced from PubChem (CID 110496186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).