ethyl 5-ethyl-2-[[2-[(4S)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]thiophene-3-carboxylate

C20H29N3O5S — CID 7180652

IUPACethyl 5-ethyl-2-[[2-[(4S)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)CN1C(=O)N[C@@](C)(CCC(C)C)C1=O
InChIInChI=1S/C20H29N3O5S/c1-6-13-10-14(17(25)28-7-2)16(29-13)21-15(24)11-23-18(26)20(5,22-19(23)27)9-8-12(3)4/h10,12H,6-9,11H2,1-5H3,(H,21,24)(H,22,27)/t20-/m0/s1
InChIKeyQWILYJVXIIZBPV-FQEVSTJZSA-N
MW423.54 g/mol
LogP3.17
Rot. Bonds9

About ethyl 5-ethyl-2-[[2-[(4S)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]thiophene-3-carboxylate

ethyl 5-ethyl-2-[[2-[(4S)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 7180652) has the molecular formula C20H29N3O5S and a molecular weight of 423.54 g/mol. Its IUPAC name is ethyl 5-ethyl-2-[[2-[(4S)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-2-[[2-[(4S)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]thiophene-3-carboxylate
PubChem CID7180652
Molecular FormulaC20H29N3O5S
Molecular Weight423.54 g/mol
Exact Mass423.18
IUPAC Nameethyl 5-ethyl-2-[[2-[(4S)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)CN1C(=O)N[C@@](C)(CCC(C)C)C1=O
InChIInChI=1S/C20H29N3O5S/c1-6-13-10-14(17(25)28-7-2)16(29-13)21-15(24)11-23-18(26)20(5,22-19(23)27)9-8-12(3)4/h10,12H,6-9,11H2,1-5H3,(H,21,24)(H,22,27)/t20-/m0/s1
InChIKeyQWILYJVXIIZBPV-FQEVSTJZSA-N
XLogP3.17
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-ethyl-2-[[2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]thiophene-3-carboxylate
CID 7265172
2-[(4R)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2436442
N-(2,6-diethylphenyl)-2-[4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 4804642
2-[4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 42964362
N-(3,4-dimethylphenyl)-2-[4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 4804618
N-(3,5-dichlorophenyl)-2-[4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 4804638
N-(2,5-dimethylphenyl)-2-[(4S)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 7180764
ethyl 5-ethyl-2-(3-methylpentanoylamino)thiophene-3-carboxylate
CID 114875722
(5S)-3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-methyl-5-(3-methylbutyl)imidazolidine-2,4-dione
CID 33292692
2-[4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]-N-propan-2-ylacetamide
CID 4810319
ethyl 5-ethyl-2-[[2-(methylamino)acetyl]amino]thiophene-3-carboxylate
CID 60648647
N-(4-bromo-2-methylphenyl)-2-[4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 4804609

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-2-[[2-[(4S)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-ethyl-2-[[2-[(4S)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]thiophene-3-carboxylate (CID 7180652) is ethyl 5-ethyl-2-[[2-[(4S)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-2-[[2-[(4S)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-ethyl-2-[[2-[(4S)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1cc(CC)sc1NC(=O)CN1C(=O)N[C@@](C)(CCC(C)C)C1=O.
What is the InChIKey of ethyl 5-ethyl-2-[[2-[(4S)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is QWILYJVXIIZBPV-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H29N3O5S/c1-6-13-10-14(17(25)28-7-2)16(29-13)21-15(24)11-23-18(26)20(5,22-19(23)27)9-8-12(3)4/h10,12H,6-9,11H2,1-5H3,(H,21,24)(H,22,27)/t20-/m0/s1.
What are the key properties of ethyl 5-ethyl-2-[[2-[(4S)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]thiophene-3-carboxylate?
ethyl 5-ethyl-2-[[2-[(4S)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 423.54 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-2-[[2-[(4S)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 7180652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).