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

C21H29N3O5S — CID 40881144

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

ethyl 4-ethyl-5-methyl-2-[[2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 40881144) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is ethyl 4-ethyl-5-methyl-2-[[2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-ethyl-5-methyl-2-[[2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 40881144
• Molecular Formula: C21H29N3O5S
• Molecular Weight: 435.55 g/mol
• Exact Mass: 435.18
• IUPAC Name: ethyl 4-ethyl-5-methyl-2-[[2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)sc(C)c1CC
• InChI: InChI=1S/C21H29N3O5S/c1-5-14-13(4)30-17(16(14)18(26)29-6-2)22-15(25)11-24-19(27)21(23-20(24)28)10-8-7-9-12(21)3/h12H,5-11H2,1-4H3,(H,22,25)(H,23,28)/t12-,21+/m0/s1
• InChIKey: GTTMOCGYOOTECW-LAJNKCICSA-N
• XLogP: 3.23
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.55
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-5-methyl-2-[[2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]thiophene-3-carboxylate?

The IUPAC name of ethyl 4-ethyl-5-methyl-2-[[2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]thiophene-3-carboxylate (CID 40881144) is ethyl 4-ethyl-5-methyl-2-[[2-[(5R,6S)-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-ethyl-5-methyl-2-[[2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]thiophene-3-carboxylate?

The canonical SMILES for ethyl 4-ethyl-5-methyl-2-[[2-[(5R,6S)-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)N[C@@]3(CCCC[C@@H]3C)C2=O)sc(C)c1CC.

What is the InChIKey of ethyl 4-ethyl-5-methyl-2-[[2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]thiophene-3-carboxylate?

The InChIKey is GTTMOCGYOOTECW-LAJNKCICSA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-5-14-13(4)30-17(16(14)18(26)29-6-2)22-15(25)11-24-19(27)21(23-20(24)28)10-8-7-9-12(21)3/h12H,5-11H2,1-4H3,(H,22,25)(H,23,28)/t12-,21+/m0/s1.

What are the key properties of ethyl 4-ethyl-5-methyl-2-[[2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]thiophene-3-carboxylate?

ethyl 4-ethyl-5-methyl-2-[[2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 435.55 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-ethyl-5-methyl-2-[[2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 40881144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).