3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-N-(3,4,5-trimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide

C26H29N3O7S — CID 78344297

About 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-N-(3,4,5-trimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide

3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-N-(3,4,5-trimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide (PubChem CID 78344297) has the molecular formula C26H29N3O7S and a molecular weight of 527.60 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-N-(3,4,5-trimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-N-(3,4,5-trimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
• PubChem CID: 78344297
• Molecular Formula: C26H29N3O7S
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.17
• IUPAC Name: 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-N-(3,4,5-trimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
• SMILES: COc1cc(NC(=O)C2CCC3C(=O)N(Cc4ccc5c(c4)OCO5)C(=S)NC3C2)cc(OC)c1OC
• InChI: InChI=1S/C26H29N3O7S/c1-32-21-10-16(11-22(33-2)23(21)34-3)27-24(30)15-5-6-17-18(9-15)28-26(37)29(25(17)31)12-14-4-7-19-20(8-14)36-13-35-19/h4,7-8,10-11,15,17-18H,5-6,9,12-13H2,1-3H3,(H,27,30)(H,28,37)
• InChIKey: YPUWGTDPPATADK-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 107.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.60
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-N-(3,4,5-trimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide?

The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-N-(3,4,5-trimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide (CID 78344297) is 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-N-(3,4,5-trimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide.

What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-N-(3,4,5-trimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide?

The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-N-(3,4,5-trimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide is COc1cc(NC(=O)C2CCC3C(=O)N(Cc4ccc5c(c4)OCO5)C(=S)NC3C2)cc(OC)c1OC.

What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-N-(3,4,5-trimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide?

The InChIKey is YPUWGTDPPATADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O7S/c1-32-21-10-16(11-22(33-2)23(21)34-3)27-24(30)15-5-6-17-18(9-15)28-26(37)29(25(17)31)12-14-4-7-19-20(8-14)36-13-35-19/h4,7-8,10-11,15,17-18H,5-6,9,12-13H2,1-3H3,(H,27,30)(H,28,37).

What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-N-(3,4,5-trimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide?

3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-N-(3,4,5-trimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide has a molecular weight of 527.60 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-N-(3,4,5-trimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 78344297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).