acetylene;4-[[4-[[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-(4-methylpiperazin-1-yl)sulfonylthiophen-3-ol;2-methylpropane

C31H50N8O4S3 — CID 143077258

About acetylene;4-[[4-[[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-(4-methylpiperazin-1-yl)sulfonylthiophen-3-ol;2-methylpropane

acetylene;4-[[4-[[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-(4-methylpiperazin-1-yl)sulfonylthiophen-3-ol;2-methylpropane (PubChem CID 143077258) has the molecular formula C31H50N8O4S3 and a molecular weight of 694.99 g/mol. Its IUPAC name is acetylene;4-[[4-[[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-(4-methylpiperazin-1-yl)sulfonylthiophen-3-ol;2-methylpropane.

Molecular Properties

• Compound Name: acetylene;4-[[4-[[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-(4-methylpiperazin-1-yl)sulfonylthiophen-3-ol;2-methylpropane
• PubChem CID: 143077258
• Molecular Formula: C31H50N8O4S3
• Molecular Weight: 694.99 g/mol
• Exact Mass: 694.31
• IUPAC Name: acetylene;4-[[4-[[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-(4-methylpiperazin-1-yl)sulfonylthiophen-3-ol;2-methylpropane
• SMILES: C#C.CC(C)C.CN1CCN(CCCCc2coc(CNc3nsnc3Nc3csc(S(=O)(=O)N4CCN(C)CC4)c3O)c2)CC1
• InChI: InChI=1S/C25H38N8O4S3.C4H10.C2H2/c1-30-7-11-32(12-8-30)6-4-3-5-19-15-20(37-17-19)16-26-23-24(29-39-28-23)27-21-18-38-25(22(21)34)40(35,36)33-13-9-31(2)10-14-33;1-4(2)3;1-2/h15,17-18,34H,3-14,16H2,1-2H3,(H,26,28)(H,27,29);4H,1-3H3;1-2H
• InChIKey: CVZFACDZGVJFHP-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 130.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.99
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;4-[[4-[[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-(4-methylpiperazin-1-yl)sulfonylthiophen-3-ol;2-methylpropane?

The IUPAC name of acetylene;4-[[4-[[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-(4-methylpiperazin-1-yl)sulfonylthiophen-3-ol;2-methylpropane (CID 143077258) is acetylene;4-[[4-[[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-(4-methylpiperazin-1-yl)sulfonylthiophen-3-ol;2-methylpropane.

What is the SMILES notation for acetylene;4-[[4-[[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-(4-methylpiperazin-1-yl)sulfonylthiophen-3-ol;2-methylpropane?

The canonical SMILES for acetylene;4-[[4-[[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-(4-methylpiperazin-1-yl)sulfonylthiophen-3-ol;2-methylpropane is C#C.CC(C)C.CN1CCN(CCCCc2coc(CNc3nsnc3Nc3csc(S(=O)(=O)N4CCN(C)CC4)c3O)c2)CC1.

What is the InChIKey of acetylene;4-[[4-[[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-(4-methylpiperazin-1-yl)sulfonylthiophen-3-ol;2-methylpropane?

The InChIKey is CVZFACDZGVJFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N8O4S3.C4H10.C2H2/c1-30-7-11-32(12-8-30)6-4-3-5-19-15-20(37-17-19)16-26-23-24(29-39-28-23)27-21-18-38-25(22(21)34)40(35,36)33-13-9-31(2)10-14-33;1-4(2)3;1-2/h15,17-18,34H,3-14,16H2,1-2H3,(H,26,28)(H,27,29);4H,1-3H3;1-2H.

What are the key properties of acetylene;4-[[4-[[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-(4-methylpiperazin-1-yl)sulfonylthiophen-3-ol;2-methylpropane?

acetylene;4-[[4-[[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-(4-methylpiperazin-1-yl)sulfonylthiophen-3-ol;2-methylpropane has a molecular weight of 694.99 g/mol, XLogP of 4.67, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;4-[[4-[[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-(4-methylpiperazin-1-yl)sulfonylthiophen-3-ol;2-methylpropane is sourced from PubChem (CID 143077258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).