(5Z)-5-[[2-[[4-[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;bis((5Z)-5-[[2-[[4-[(6-thiophen-2-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione)

C79H80N12O6S6 — CID 161184608

About (5Z)-5-[[2-[[4-[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;bis((5Z)-5-[[2-[[4-[(6-thiophen-2-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione)

(5Z)-5-[[2-[[4-[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;bis((5Z)-5-[[2-[[4-[(6-thiophen-2-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione) (PubChem CID 161184608) has the molecular formula C79H80N12O6S6 and a molecular weight of 1485.99 g/mol. Its IUPAC name is (5Z)-5-[[2-[[4-[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;bis((5Z)-5-[[2-[[4-[(6-thiophen-2-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione).

Molecular Properties

• Compound Name: (5Z)-5-[[2-[[4-[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;bis((5Z)-5-[[2-[[4-[(6-thiophen-2-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione)
• PubChem CID: 161184608
• Molecular Formula: C79H80N12O6S6
• Molecular Weight: 1485.99 g/mol
• Exact Mass: 1484.46
• IUPAC Name: (5Z)-5-[[2-[[4-[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;bis((5Z)-5-[[2-[[4-[(6-thiophen-2-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione)
• SMILES: CC(NC1CCC(Cc2nccc(/C=C3\SC(=O)CC3=O)n2)CC1)c1cccc(-c2ccsc2)n1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccc(-c5cccs5)n4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccc(-c5cccs5)n4)CC3)n2)S1
• InChI: InChI=1S/C27H28N4O2S2.2C26H26N4O2S2/c1-17(22-3-2-4-23(31-22)19-10-12-34-16-19)29-20-7-5-18(6-8-20)13-26-28-11-9-21(30-26)14-25-24(32)15-27(33)35-25;2*31-22-15-26(32)34-24(22)14-19-10-11-27-25(30-19)13-17-6-8-18(9-7-17)28-16-20-3-1-4-21(29-20)23-5-2-12-33-23/h2-4,9-12,14,16-18,20,29H,5-8,13,15H2,1H3;2*1-5,10-12,14,17-18,28H,6-9,13,15-16H2/b25-14-;2*24-14-
• InChIKey: USXNFBXRCSETKC-LUJOQMJJSA-N
• XLogP: 15.76
• TPSA: 254.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1485.99
LogP ≤ 5	15.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

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-[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;bis((5Z)-5-[[2-[[4-[(6-thiophen-2-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione)?

The IUPAC name of (5Z)-5-[[2-[[4-[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;bis((5Z)-5-[[2-[[4-[(6-thiophen-2-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione) (CID 161184608) is (5Z)-5-[[2-[[4-[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;bis((5Z)-5-[[2-[[4-[(6-thiophen-2-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione).

What is the SMILES notation for (5Z)-5-[[2-[[4-[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;bis((5Z)-5-[[2-[[4-[(6-thiophen-2-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione)?

The canonical SMILES for (5Z)-5-[[2-[[4-[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;bis((5Z)-5-[[2-[[4-[(6-thiophen-2-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione) is CC(NC1CCC(Cc2nccc(/C=C3\SC(=O)CC3=O)n2)CC1)c1cccc(-c2ccsc2)n1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccc(-c5cccs5)n4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccc(-c5cccs5)n4)CC3)n2)S1.

What is the InChIKey of (5Z)-5-[[2-[[4-[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;bis((5Z)-5-[[2-[[4-[(6-thiophen-2-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione)?

The InChIKey is USXNFBXRCSETKC-LUJOQMJJSA-N. The full InChI is InChI=1S/C27H28N4O2S2.2C26H26N4O2S2/c1-17(22-3-2-4-23(31-22)19-10-12-34-16-19)29-20-7-5-18(6-8-20)13-26-28-11-9-21(30-26)14-25-24(32)15-27(33)35-25;2*31-22-15-26(32)34-24(22)14-19-10-11-27-25(30-19)13-17-6-8-18(9-7-17)28-16-20-3-1-4-21(29-20)23-5-2-12-33-23/h2-4,9-12,14,16-18,20,29H,5-8,13,15H2,1H3;2*1-5,10-12,14,17-18,28H,6-9,13,15-16H2/b25-14-;2*24-14-.

What are the key properties of (5Z)-5-[[2-[[4-[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;bis((5Z)-5-[[2-[[4-[(6-thiophen-2-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione)?

(5Z)-5-[[2-[[4-[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;bis((5Z)-5-[[2-[[4-[(6-thiophen-2-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione) has a molecular weight of 1485.99 g/mol, XLogP of 15.76, 21 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[[4-[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;bis((5Z)-5-[[2-[[4-[(6-thiophen-2-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione) is sourced from PubChem (CID 161184608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).