methyl 2-[3-[(E)-[1-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate

C27H25N3O7S — CID 126203881

About methyl 2-[3-[(E)-[1-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[3-[(E)-[1-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 126203881) has the molecular formula C27H25N3O7S and a molecular weight of 535.58 g/mol. Its IUPAC name is methyl 2-[3-[(E)-[1-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[3-[(E)-[1-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate
• PubChem CID: 126203881
• Molecular Formula: C27H25N3O7S
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.14
• IUPAC Name: methyl 2-[3-[(E)-[1-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate
• SMILES: COC(=O)c1c(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(Cc4ccc5c(c4)OCO5)C3=O)c2C)sc(C)c1C
• InChI: InChI=1S/C27H25N3O7S/c1-13-8-18(15(3)30(13)25-22(26(33)35-5)14(2)16(4)38-25)10-19-23(31)28-27(34)29(24(19)32)11-17-6-7-20-21(9-17)37-12-36-20/h6-10H,11-12H2,1-5H3,(H,28,31,34)/b19-10+
• InChIKey: LLTOQEQSNHOQKT-VXLYETTFSA-N
• XLogP: 3.95
• TPSA: 116.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(E)-[1-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate?

The IUPAC name of methyl 2-[3-[(E)-[1-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate (CID 126203881) is methyl 2-[3-[(E)-[1-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[3-[(E)-[1-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate?

The canonical SMILES for methyl 2-[3-[(E)-[1-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(Cc4ccc5c(c4)OCO5)C3=O)c2C)sc(C)c1C.

What is the InChIKey of methyl 2-[3-[(E)-[1-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate?

The InChIKey is LLTOQEQSNHOQKT-VXLYETTFSA-N. The full InChI is InChI=1S/C27H25N3O7S/c1-13-8-18(15(3)30(13)25-22(26(33)35-5)14(2)16(4)38-25)10-19-23(31)28-27(34)29(24(19)32)11-17-6-7-20-21(9-17)37-12-36-20/h6-10H,11-12H2,1-5H3,(H,28,31,34)/b19-10+.

What are the key properties of methyl 2-[3-[(E)-[1-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate?

methyl 2-[3-[(E)-[1-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 535.58 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[(E)-[1-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 126203881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).