[1-[1-(2-chloroethyl)piperidin-3-yl]-6-methoxy-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone

C23H29ClN4O5S — CID 66579006

About [1-[1-(2-chloroethyl)piperidin-3-yl]-6-methoxy-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone

[1-[1-(2-chloroethyl)piperidin-3-yl]-6-methoxy-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (PubChem CID 66579006) has the molecular formula C23H29ClN4O5S and a molecular weight of 509.03 g/mol. Its IUPAC name is [1-[1-(2-chloroethyl)piperidin-3-yl]-6-methoxy-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [1-[1-(2-chloroethyl)piperidin-3-yl]-6-methoxy-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
• PubChem CID: 66579006
• Molecular Formula: C23H29ClN4O5S
• Molecular Weight: 509.03 g/mol
• Exact Mass: 508.15
• IUPAC Name: [1-[1-(2-chloroethyl)piperidin-3-yl]-6-methoxy-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
• SMILES: COc1cccc2c1S(=O)(=O)Cc1c(C(=O)N3CCOCC3)nn(C3CCCN(CCCl)C3)c1-2
• InChI: InChI=1S/C23H29ClN4O5S/c1-32-19-6-2-5-17-21-18(15-34(30,31)22(17)19)20(23(29)27-10-12-33-13-11-27)25-28(21)16-4-3-8-26(14-16)9-7-24/h2,5-6,16H,3-4,7-15H2,1H3
• InChIKey: MJLRDQTVOHDETD-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 93.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.03
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[1-(2-chloroethyl)piperidin-3-yl]-6-methoxy-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?

The IUPAC name of [1-[1-(2-chloroethyl)piperidin-3-yl]-6-methoxy-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (CID 66579006) is [1-[1-(2-chloroethyl)piperidin-3-yl]-6-methoxy-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.

What is the SMILES notation for [1-[1-(2-chloroethyl)piperidin-3-yl]-6-methoxy-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?

The canonical SMILES for [1-[1-(2-chloroethyl)piperidin-3-yl]-6-methoxy-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is COc1cccc2c1S(=O)(=O)Cc1c(C(=O)N3CCOCC3)nn(C3CCCN(CCCl)C3)c1-2.

What is the InChIKey of [1-[1-(2-chloroethyl)piperidin-3-yl]-6-methoxy-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?

The InChIKey is MJLRDQTVOHDETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O5S/c1-32-19-6-2-5-17-21-18(15-34(30,31)22(17)19)20(23(29)27-10-12-33-13-11-27)25-28(21)16-4-3-8-26(14-16)9-7-24/h2,5-6,16H,3-4,7-15H2,1H3.

What are the key properties of [1-[1-(2-chloroethyl)piperidin-3-yl]-6-methoxy-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?

[1-[1-(2-chloroethyl)piperidin-3-yl]-6-methoxy-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone has a molecular weight of 509.03 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[1-(2-chloroethyl)piperidin-3-yl]-6-methoxy-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 66579006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).