benzenethiol;ethane;methanol;propan-2-yl 2-[2-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]hydrazinyl]propanoate

C27H48N4O7S — CID 144899519

About benzenethiol;ethane;methanol;propan-2-yl 2-[2-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]hydrazinyl]propanoate

benzenethiol;ethane;methanol;propan-2-yl 2-[2-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]hydrazinyl]propanoate (PubChem CID 144899519) has the molecular formula C27H48N4O7S and a molecular weight of 572.77 g/mol. Its IUPAC name is benzenethiol;ethane;methanol;propan-2-yl 2-[2-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]hydrazinyl]propanoate.

Molecular Properties

• Compound Name: benzenethiol;ethane;methanol;propan-2-yl 2-[2-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]hydrazinyl]propanoate
• PubChem CID: 144899519
• Molecular Formula: C27H48N4O7S
• Molecular Weight: 572.77 g/mol
• Exact Mass: 572.32
• IUPAC Name: benzenethiol;ethane;methanol;propan-2-yl 2-[2-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]hydrazinyl]propanoate
• SMILES: CC.CC.CC(C)OC(=O)C(C)NNOCC1CC(C)C(n2ccc(=O)[nH]c2=O)O1.CO.Sc1ccccc1
• InChI: InChI=1S/C16H26N4O6.C6H6S.2C2H6.CH4O/c1-9(2)25-15(22)11(4)18-19-24-8-12-7-10(3)14(26-12)20-6-5-13(21)17-16(20)23;7-6-4-2-1-3-5-6;3*1-2/h5-6,9-12,14,18-19H,7-8H2,1-4H3,(H,17,21,23);1-5,7H;2*1-2H3;2H,1H3
• InChIKey: VTXBPCUKOKLXPA-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 143.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.77
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzenethiol;ethane;methanol;propan-2-yl 2-[2-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]hydrazinyl]propanoate?

The IUPAC name of benzenethiol;ethane;methanol;propan-2-yl 2-[2-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]hydrazinyl]propanoate (CID 144899519) is benzenethiol;ethane;methanol;propan-2-yl 2-[2-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]hydrazinyl]propanoate.

What is the SMILES notation for benzenethiol;ethane;methanol;propan-2-yl 2-[2-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]hydrazinyl]propanoate?

The canonical SMILES for benzenethiol;ethane;methanol;propan-2-yl 2-[2-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]hydrazinyl]propanoate is CC.CC.CC(C)OC(=O)C(C)NNOCC1CC(C)C(n2ccc(=O)[nH]c2=O)O1.CO.Sc1ccccc1.

What is the InChIKey of benzenethiol;ethane;methanol;propan-2-yl 2-[2-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]hydrazinyl]propanoate?

The InChIKey is VTXBPCUKOKLXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O6.C6H6S.2C2H6.CH4O/c1-9(2)25-15(22)11(4)18-19-24-8-12-7-10(3)14(26-12)20-6-5-13(21)17-16(20)23;7-6-4-2-1-3-5-6;3*1-2/h5-6,9-12,14,18-19H,7-8H2,1-4H3,(H,17,21,23);1-5,7H;2*1-2H3;2H,1H3.

What are the key properties of benzenethiol;ethane;methanol;propan-2-yl 2-[2-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]hydrazinyl]propanoate?

benzenethiol;ethane;methanol;propan-2-yl 2-[2-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]hydrazinyl]propanoate has a molecular weight of 572.77 g/mol, XLogP of 3.46, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzenethiol;ethane;methanol;propan-2-yl 2-[2-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]hydrazinyl]propanoate is sourced from PubChem (CID 144899519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).