N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]hexanamide

C27H28ClN3O5S — CID 78260743

About N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]hexanamide

N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]hexanamide (PubChem CID 78260743) has the molecular formula C27H28ClN3O5S and a molecular weight of 542.06 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]hexanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]hexanamide
• PubChem CID: 78260743
• Molecular Formula: C27H28ClN3O5S
• Molecular Weight: 542.06 g/mol
• Exact Mass: 541.14
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]hexanamide
• SMILES: O=C(CCCCCN1C(=O)C2SC=CC2N(Cc2ccccc2Cl)C1=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H28ClN3O5S/c28-20-7-4-3-6-19(20)16-31-21-11-13-37-25(21)26(33)30(27(31)34)12-5-1-2-8-24(32)29-15-18-9-10-22-23(14-18)36-17-35-22/h3-4,6-7,9-11,13-14,21,25H,1-2,5,8,12,15-17H2,(H,29,32)
• InChIKey: RZFNLCCSGIDZKQ-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.06
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-chlorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]hexanamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]hexanamide (CID 78260743) is N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]hexanamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]hexanamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]hexanamide is O=C(CCCCCN1C(=O)C2SC=CC2N(Cc2ccccc2Cl)C1=O)NCc1ccc2c(c1)OCO2.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]hexanamide?

The InChIKey is RZFNLCCSGIDZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O5S/c28-20-7-4-3-6-19(20)16-31-21-11-13-37-25(21)26(33)30(27(31)34)12-5-1-2-8-24(32)29-15-18-9-10-22-23(14-18)36-17-35-22/h3-4,6-7,9-11,13-14,21,25H,1-2,5,8,12,15-17H2,(H,29,32).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]hexanamide?

N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]hexanamide has a molecular weight of 542.06 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-3-yl]hexanamide is sourced from PubChem (CID 78260743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).