[1-[1-[2-(3-aminoprop-2-enylideneamino)ethyl]pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone

C24H30N6O4S — CID 154476023

About [1-[1-[2-(3-aminoprop-2-enylideneamino)ethyl]pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone

[1-[1-[2-(3-aminoprop-2-enylideneamino)ethyl]pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (PubChem CID 154476023) has the molecular formula C24H30N6O4S and a molecular weight of 498.61 g/mol. Its IUPAC name is [1-[1-[2-(3-aminoprop-2-enylideneamino)ethyl]pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [1-[1-[2-(3-aminoprop-2-enylideneamino)ethyl]pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
• PubChem CID: 154476023
• Molecular Formula: C24H30N6O4S
• Molecular Weight: 498.61 g/mol
• Exact Mass: 498.20
• IUPAC Name: [1-[1-[2-(3-aminoprop-2-enylideneamino)ethyl]pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
• SMILES: NC=C/C=N/CCN1CCC(n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)C1
• InChI: InChI=1S/C24H30N6O4S/c25-7-3-8-26-9-11-28-10-6-18(16-28)30-23-19-4-1-2-5-21(19)35(32,33)17-20(23)22(27-30)24(31)29-12-14-34-15-13-29/h1-5,7-8,18H,6,9-17,25H2/b7-3?,26-8+
• InChIKey: YELQIAZPBNGTCH-OWPLBHMYSA-N
• XLogP: 1.10
• TPSA: 123.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.61
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[1-[2-(3-aminoprop-2-enylideneamino)ethyl]pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?

The IUPAC name of [1-[1-[2-(3-aminoprop-2-enylideneamino)ethyl]pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (CID 154476023) is [1-[1-[2-(3-aminoprop-2-enylideneamino)ethyl]pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.

What is the SMILES notation for [1-[1-[2-(3-aminoprop-2-enylideneamino)ethyl]pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?

The canonical SMILES for [1-[1-[2-(3-aminoprop-2-enylideneamino)ethyl]pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is NC=C/C=N/CCN1CCC(n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)C1.

What is the InChIKey of [1-[1-[2-(3-aminoprop-2-enylideneamino)ethyl]pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?

The InChIKey is YELQIAZPBNGTCH-OWPLBHMYSA-N. The full InChI is InChI=1S/C24H30N6O4S/c25-7-3-8-26-9-11-28-10-6-18(16-28)30-23-19-4-1-2-5-21(19)35(32,33)17-20(23)22(27-30)24(31)29-12-14-34-15-13-29/h1-5,7-8,18H,6,9-17,25H2/b7-3?,26-8+.

What are the key properties of [1-[1-[2-(3-aminoprop-2-enylideneamino)ethyl]pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?

[1-[1-[2-(3-aminoprop-2-enylideneamino)ethyl]pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone has a molecular weight of 498.61 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[1-[2-(3-aminoprop-2-enylideneamino)ethyl]pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 154476023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).