methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(furan-2-carbonylamino)benzoyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate

C29H24N2O9S — CID 23965707

About methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(furan-2-carbonylamino)benzoyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate

methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(furan-2-carbonylamino)benzoyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate (PubChem CID 23965707) has the molecular formula C29H24N2O9S and a molecular weight of 576.58 g/mol. Its IUPAC name is methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(furan-2-carbonylamino)benzoyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(furan-2-carbonylamino)benzoyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate
• PubChem CID: 23965707
• Molecular Formula: C29H24N2O9S
• Molecular Weight: 576.58 g/mol
• Exact Mass: 576.12
• IUPAC Name: methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(furan-2-carbonylamino)benzoyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)COC(=O)c2ccccc2NC(=O)c2ccco2)sc(C)c1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H24N2O9S/c1-16-19(12-17-9-10-21-23(13-17)40-15-39-21)25(29(35)36-2)27(41-16)31-24(32)14-38-28(34)18-6-3-4-7-20(18)30-26(33)22-8-5-11-37-22/h3-11,13H,12,14-15H2,1-2H3,(H,30,33)(H,31,32)
• InChIKey: WKLSHKBLPGOFDD-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 142.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.58
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(furan-2-carbonylamino)benzoyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate?

The IUPAC name of methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(furan-2-carbonylamino)benzoyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate (CID 23965707) is methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(furan-2-carbonylamino)benzoyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate.

What is the SMILES notation for methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(furan-2-carbonylamino)benzoyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate?

The canonical SMILES for methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(furan-2-carbonylamino)benzoyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)COC(=O)c2ccccc2NC(=O)c2ccco2)sc(C)c1Cc1ccc2c(c1)OCO2.

What is the InChIKey of methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(furan-2-carbonylamino)benzoyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate?

The InChIKey is WKLSHKBLPGOFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O9S/c1-16-19(12-17-9-10-21-23(13-17)40-15-39-21)25(29(35)36-2)27(41-16)31-24(32)14-38-28(34)18-6-3-4-7-20(18)30-26(33)22-8-5-11-37-22/h3-11,13H,12,14-15H2,1-2H3,(H,30,33)(H,31,32).

What are the key properties of methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(furan-2-carbonylamino)benzoyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate?

methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(furan-2-carbonylamino)benzoyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate has a molecular weight of 576.58 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[2-(furan-2-carbonylamino)benzoyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 23965707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).