ethyl 4,5-dimethyl-2-[[2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]thiophene-3-carboxylate

C20H27N3O5S — CID 3932797

IUPACethyl 4,5-dimethyl-2-[[2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)sc(C)c1C
InChIInChI=1S/C20H27N3O5S/c1-5-28-17(25)15-12(3)13(4)29-16(15)21-14(24)10-23-18(26)20(22-19(23)27)9-7-6-8-11(20)2/h11H,5-10H2,1-4H3,(H,21,24)(H,22,27)
InChIKeyMEICPLKIQMTICQ-UHFFFAOYSA-N
MW421.52 g/mol
LogP2.98
Rot. Bonds5

About ethyl 4,5-dimethyl-2-[[2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[[2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 3932797) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]thiophene-3-carboxylate
PubChem CID3932797
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC Nameethyl 4,5-dimethyl-2-[[2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)sc(C)c1C
InChIInChI=1S/C20H27N3O5S/c1-5-28-17(25)15-12(3)13(4)29-16(15)21-14(24)10-23-18(26)20(22-19(23)27)9-7-6-8-11(20)2/h11H,5-10H2,1-4H3,(H,21,24)(H,22,27)
InChIKeyMEICPLKIQMTICQ-UHFFFAOYSA-N
XLogP2.98
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[[2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[[2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]thiophene-3-carboxylate (CID 3932797) is ethyl 4,5-dimethyl-2-[[2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[[2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[[2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is MEICPLKIQMTICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-5-28-17(25)15-12(3)13(4)29-16(15)21-14(24)10-23-18(26)20(22-19(23)27)9-7-6-8-11(20)2/h11H,5-10H2,1-4H3,(H,21,24)(H,22,27).
What are the key properties of ethyl 4,5-dimethyl-2-[[2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[[2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 421.52 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[[2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 3932797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).