3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione

C17H20N4O4S — CID 43034189

About 3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione

3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 43034189) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is 3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
• PubChem CID: 43034189
• Molecular Formula: C17H20N4O4S
• Molecular Weight: 376.44 g/mol
• Exact Mass: 376.12
• IUPAC Name: 3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
• SMILES: O=C(CN1C(=O)NC2(CCSC2)C1=O)c1c[nH]c(C(=O)N2CCCC2)c1
• InChI: InChI=1S/C17H20N4O4S/c22-13(9-21-15(24)17(19-16(21)25)3-6-26-10-17)11-7-12(18-8-11)14(23)20-4-1-2-5-20/h7-8,18H,1-6,9-10H2,(H,19,25)
• InChIKey: MFWMNQMYBCTGEZ-UHFFFAOYSA-N
• XLogP: 0.86
• TPSA: 102.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.44
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?

The IUPAC name of 3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 43034189) is 3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione.

What is the SMILES notation for 3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?

The canonical SMILES for 3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione is O=C(CN1C(=O)NC2(CCSC2)C1=O)c1c[nH]c(C(=O)N2CCCC2)c1.

What is the InChIKey of 3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?

The InChIKey is MFWMNQMYBCTGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c22-13(9-21-15(24)17(19-16(21)25)3-6-26-10-17)11-7-12(18-8-11)14(23)20-4-1-2-5-20/h7-8,18H,1-6,9-10H2,(H,19,25).

What are the key properties of 3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?

3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 376.44 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 43034189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).