formic acid;methyl 2-[[1'-(2,3-dihydroxypropyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonyl]amino]acetate

C19H28N2O8S — CID 171712703

About formic acid;methyl 2-[[1'-(2,3-dihydroxypropyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonyl]amino]acetate

formic acid;methyl 2-[[1'-(2,3-dihydroxypropyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonyl]amino]acetate (PubChem CID 171712703) has the molecular formula C19H28N2O8S and a molecular weight of 444.51 g/mol. Its IUPAC name is formic acid;methyl 2-[[1'-(2,3-dihydroxypropyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonyl]amino]acetate.

Molecular Properties

• Compound Name: formic acid;methyl 2-[[1'-(2,3-dihydroxypropyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonyl]amino]acetate
• PubChem CID: 171712703
• Molecular Formula: C19H28N2O8S
• Molecular Weight: 444.51 g/mol
• Exact Mass: 444.16
• IUPAC Name: formic acid;methyl 2-[[1'-(2,3-dihydroxypropyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonyl]amino]acetate
• SMILES: COC(=O)CNC(=O)c1cc2c(s1)C1(CCN(CC(O)CO)CC1)OCC2.O=CO
• InChI: InChI=1S/C18H26N2O6S.CH2O2/c1-25-15(23)9-19-17(24)14-8-12-2-7-26-18(16(12)27-14)3-5-20(6-4-18)10-13(22)11-21;2-1-3/h8,13,21-22H,2-7,9-11H2,1H3,(H,19,24);1H,(H,2,3)
• InChIKey: QLWLSUVPQNVHNW-UHFFFAOYSA-N
• XLogP: -0.43
• TPSA: 145.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.51
LogP ≤ 5	-0.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of formic acid;methyl 2-[[1'-(2,3-dihydroxypropyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonyl]amino]acetate?

The IUPAC name of formic acid;methyl 2-[[1'-(2,3-dihydroxypropyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonyl]amino]acetate (CID 171712703) is formic acid;methyl 2-[[1'-(2,3-dihydroxypropyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonyl]amino]acetate.

What is the SMILES notation for formic acid;methyl 2-[[1'-(2,3-dihydroxypropyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonyl]amino]acetate?

The canonical SMILES for formic acid;methyl 2-[[1'-(2,3-dihydroxypropyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonyl]amino]acetate is COC(=O)CNC(=O)c1cc2c(s1)C1(CCN(CC(O)CO)CC1)OCC2.O=CO.

What is the InChIKey of formic acid;methyl 2-[[1'-(2,3-dihydroxypropyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonyl]amino]acetate?

The InChIKey is QLWLSUVPQNVHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O6S.CH2O2/c1-25-15(23)9-19-17(24)14-8-12-2-7-26-18(16(12)27-14)3-5-20(6-4-18)10-13(22)11-21;2-1-3/h8,13,21-22H,2-7,9-11H2,1H3,(H,19,24);1H,(H,2,3).

What are the key properties of formic acid;methyl 2-[[1'-(2,3-dihydroxypropyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonyl]amino]acetate?

formic acid;methyl 2-[[1'-(2,3-dihydroxypropyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonyl]amino]acetate has a molecular weight of 444.51 g/mol, XLogP of -0.43, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;methyl 2-[[1'-(2,3-dihydroxypropyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonyl]amino]acetate is sourced from PubChem (CID 171712703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).