ethyl 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate

C34H39N3O6S — CID 3338728

IUPACethyl 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCCCCCCCCCN2C(=O)c3ccccc3C2=O)sc(C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C34H39N3O6S/c1-3-43-34(42)28-23(2)29(30(39)35-24-17-11-10-12-18-24)44-31(28)36-27(38)21-13-8-6-4-5-7-9-16-22-37-32(40)25-19-14-15-20-26(25)33(37)41/h10-12,14-15,17-20H,3-9,13,16,21-22H2,1-2H3,(H,35,39)(H,36,38)
InChIKeyAKJJNZQPLWZUGE-UHFFFAOYSA-N
MW617.77 g/mol
LogP7.23
Rot. Bonds16

About ethyl 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate

ethyl 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate (PubChem CID 3338728) has the molecular formula C34H39N3O6S and a molecular weight of 617.77 g/mol. Its IUPAC name is ethyl 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
PubChem CID3338728
Molecular FormulaC34H39N3O6S
Molecular Weight617.77 g/mol
Exact Mass617.26
IUPAC Nameethyl 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCCCCCCCCCN2C(=O)c3ccccc3C2=O)sc(C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C34H39N3O6S/c1-3-43-34(42)28-23(2)29(30(39)35-24-17-11-10-12-18-24)44-31(28)36-27(38)21-13-8-6-4-5-7-9-16-22-37-32(40)25-19-14-15-20-26(25)33(37)41/h10-12,14-15,17-20H,3-9,13,16,21-22H2,1-2H3,(H,35,39)(H,36,38)
InChIKeyAKJJNZQPLWZUGE-UHFFFAOYSA-N
XLogP7.23
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.77
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
CID 4804978
ethyl 5-(dimethylcarbamoyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 26196881
[2-[[3-ethoxycarbonyl-4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 1-methyl-2-oxopyridine-4-carboxylate
CID 154858927
ethyl 4-methyl-2-[[2-[methyl-(1-methylpiperidin-4-yl)amino]acetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 4008008
ethyl 2-[(2,6-dimethoxybenzoyl)amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 28693937
ethyl 2-(butanoylamino)-5-[(3-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17061989
ethyl 2-[[2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)acetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 39949516
ethyl 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 28693999
ethyl 2-[[2-(3-acetamidophenyl)sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18908770
ethyl 2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 154859853
ethyl 2-benzamido-5-[(4-ethoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 994187
diethyl 5-(dodecanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3349042

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate (CID 3338728) is ethyl 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCCCCCCCCCN2C(=O)c3ccccc3C2=O)sc(C(=O)Nc2ccccc2)c1C.
What is the InChIKey of ethyl 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is AKJJNZQPLWZUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O6S/c1-3-43-34(42)28-23(2)29(30(39)35-24-17-11-10-12-18-24)44-31(28)36-27(38)21-13-8-6-4-5-7-9-16-22-37-32(40)25-19-14-15-20-26(25)33(37)41/h10-12,14-15,17-20H,3-9,13,16,21-22H2,1-2H3,(H,35,39)(H,36,38).
What are the key properties of ethyl 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?
ethyl 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 617.77 g/mol, XLogP of 7.23, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 3338728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).