acetylene;N-tert-butyl-3-hydroxy-N-methyl-4-[[4-[[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide;2-methylpropane

C31H51N7O4S3 — CID 143077226

About acetylene;N-tert-butyl-3-hydroxy-N-methyl-4-[[4-[[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide;2-methylpropane

acetylene;N-tert-butyl-3-hydroxy-N-methyl-4-[[4-[[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide;2-methylpropane (PubChem CID 143077226) has the molecular formula C31H51N7O4S3 and a molecular weight of 682.00 g/mol. Its IUPAC name is acetylene;N-tert-butyl-3-hydroxy-N-methyl-4-[[4-[[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide;2-methylpropane.

Molecular Properties

• Compound Name: acetylene;N-tert-butyl-3-hydroxy-N-methyl-4-[[4-[[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide;2-methylpropane
• PubChem CID: 143077226
• Molecular Formula: C31H51N7O4S3
• Molecular Weight: 682.00 g/mol
• Exact Mass: 681.32
• IUPAC Name: acetylene;N-tert-butyl-3-hydroxy-N-methyl-4-[[4-[[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide;2-methylpropane
• SMILES: C#C.CC(C)C.CN1CCN(CCCCc2coc(CNc3nsnc3Nc3csc(S(=O)(=O)N(C)C(C)(C)C)c3O)c2)CC1
• InChI: InChI=1S/C25H39N7O4S3.C4H10.C2H2/c1-25(2,3)31(5)39(34,35)24-21(33)20(17-37-24)27-23-22(28-38-29-23)26-15-19-14-18(16-36-19)8-6-7-9-32-12-10-30(4)11-13-32;1-4(2)3;1-2/h14,16-17,33H,6-13,15H2,1-5H3,(H,26,28)(H,27,29);4H,1-3H3;1-2H
• InChIKey: SPMHRVBFRZNWCZ-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 127.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.00
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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;N-tert-butyl-3-hydroxy-N-methyl-4-[[4-[[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide;2-methylpropane?

The IUPAC name of acetylene;N-tert-butyl-3-hydroxy-N-methyl-4-[[4-[[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide;2-methylpropane (CID 143077226) is acetylene;N-tert-butyl-3-hydroxy-N-methyl-4-[[4-[[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide;2-methylpropane.

What is the SMILES notation for acetylene;N-tert-butyl-3-hydroxy-N-methyl-4-[[4-[[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide;2-methylpropane?

The canonical SMILES for acetylene;N-tert-butyl-3-hydroxy-N-methyl-4-[[4-[[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide;2-methylpropane is C#C.CC(C)C.CN1CCN(CCCCc2coc(CNc3nsnc3Nc3csc(S(=O)(=O)N(C)C(C)(C)C)c3O)c2)CC1.

What is the InChIKey of acetylene;N-tert-butyl-3-hydroxy-N-methyl-4-[[4-[[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide;2-methylpropane?

The InChIKey is SPMHRVBFRZNWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N7O4S3.C4H10.C2H2/c1-25(2,3)31(5)39(34,35)24-21(33)20(17-37-24)27-23-22(28-38-29-23)26-15-19-14-18(16-36-19)8-6-7-9-32-12-10-30(4)11-13-32;1-4(2)3;1-2/h14,16-17,33H,6-13,15H2,1-5H3,(H,26,28)(H,27,29);4H,1-3H3;1-2H.

What are the key properties of acetylene;N-tert-butyl-3-hydroxy-N-methyl-4-[[4-[[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide;2-methylpropane?

acetylene;N-tert-butyl-3-hydroxy-N-methyl-4-[[4-[[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide;2-methylpropane has a molecular weight of 682.00 g/mol, XLogP of 6.15, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;N-tert-butyl-3-hydroxy-N-methyl-4-[[4-[[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide;2-methylpropane is sourced from PubChem (CID 143077226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).