(5Z)-5-[[2-[[4-[[2-(5-methylthiophen-2-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

C27H28N4O2S2 — CID 157454776

About (5Z)-5-[[2-[[4-[[2-(5-methylthiophen-2-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

(5Z)-5-[[2-[[4-[[2-(5-methylthiophen-2-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (PubChem CID 157454776) has the molecular formula C27H28N4O2S2 and a molecular weight of 504.68 g/mol. Its IUPAC name is (5Z)-5-[[2-[[4-[[2-(5-methylthiophen-2-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[[4-[[2-(5-methylthiophen-2-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• PubChem CID: 157454776
• Molecular Formula: C27H28N4O2S2
• Molecular Weight: 504.68 g/mol
• Exact Mass: 504.17
• IUPAC Name: (5Z)-5-[[2-[[4-[[2-(5-methylthiophen-2-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• SMILES: Cc1ccc(-c2ncccc2CNC2CCC(Cc3nccc(/C=C4\SC(=O)CC4=O)n3)CC2)s1
• InChI: InChI=1S/C27H28N4O2S2/c1-17-4-9-23(34-17)27-19(3-2-11-29-27)16-30-20-7-5-18(6-8-20)13-25-28-12-10-21(31-25)14-24-22(32)15-26(33)35-24/h2-4,9-12,14,18,20,30H,5-8,13,15-16H2,1H3/b24-14-
• InChIKey: WXTJNNRQUXSFPS-OYKKKHCWSA-N
• XLogP: 5.37
• TPSA: 84.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.68
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[[4-[[2-(5-methylthiophen-2-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The IUPAC name of (5Z)-5-[[2-[[4-[[2-(5-methylthiophen-2-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (CID 157454776) is (5Z)-5-[[2-[[4-[[2-(5-methylthiophen-2-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

What is the SMILES notation for (5Z)-5-[[2-[[4-[[2-(5-methylthiophen-2-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The canonical SMILES for (5Z)-5-[[2-[[4-[[2-(5-methylthiophen-2-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is Cc1ccc(-c2ncccc2CNC2CCC(Cc3nccc(/C=C4\SC(=O)CC4=O)n3)CC2)s1.

What is the InChIKey of (5Z)-5-[[2-[[4-[[2-(5-methylthiophen-2-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The InChIKey is WXTJNNRQUXSFPS-OYKKKHCWSA-N. The full InChI is InChI=1S/C27H28N4O2S2/c1-17-4-9-23(34-17)27-19(3-2-11-29-27)16-30-20-7-5-18(6-8-20)13-25-28-12-10-21(31-25)14-24-22(32)15-26(33)35-24/h2-4,9-12,14,18,20,30H,5-8,13,15-16H2,1H3/b24-14-.

What are the key properties of (5Z)-5-[[2-[[4-[[2-(5-methylthiophen-2-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

(5Z)-5-[[2-[[4-[[2-(5-methylthiophen-2-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione has a molecular weight of 504.68 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[[4-[[2-(5-methylthiophen-2-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is sourced from PubChem (CID 157454776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).