N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide

C27H28N4O7S — CID 16812373

About N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide

N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide (PubChem CID 16812373) has the molecular formula C27H28N4O7S and a molecular weight of 552.61 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
• PubChem CID: 16812373
• Molecular Formula: C27H28N4O7S
• Molecular Weight: 552.61 g/mol
• Exact Mass: 552.17
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
• SMILES: O=C(CCCCCn1c(=O)c2sccc2n(CC(=O)NCc2ccco2)c1=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H28N4O7S/c32-23(28-14-18-7-8-21-22(13-18)38-17-37-21)6-2-1-3-10-30-26(34)25-20(9-12-39-25)31(27(30)35)16-24(33)29-15-19-5-4-11-36-19/h4-5,7-9,11-13H,1-3,6,10,14-17H2,(H,28,32)(H,29,33)
• InChIKey: GXRJKSLPQFEYSV-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 133.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.61
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide (CID 16812373) is N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide is O=C(CCCCCn1c(=O)c2sccc2n(CC(=O)NCc2ccco2)c1=O)NCc1ccc2c(c1)OCO2.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide?

The InChIKey is GXRJKSLPQFEYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O7S/c32-23(28-14-18-7-8-21-22(13-18)38-17-37-21)6-2-1-3-10-30-26(34)25-20(9-12-39-25)31(27(30)35)16-24(33)29-15-19-5-4-11-36-19/h4-5,7-9,11-13H,1-3,6,10,14-17H2,(H,28,32)(H,29,33).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide?

N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide has a molecular weight of 552.61 g/mol, XLogP of 2.74, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide is sourced from PubChem (CID 16812373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).