methyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate

C24H18N2O7S2 — CID 4687357

About methyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate

methyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 4687357) has the molecular formula C24H18N2O7S2 and a molecular weight of 510.55 g/mol. Its IUPAC name is methyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate
• PubChem CID: 4687357
• Molecular Formula: C24H18N2O7S2
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.06
• IUPAC Name: methyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)sc(Cc2ccc3c(c2)OCO3)c1C
• InChI: InChI=1S/C24H18N2O7S2/c1-12-19(8-13-3-5-16-17(7-13)33-11-32-16)35-23(21(12)24(28)31-2)25-22(27)20-10-14-9-15(26(29)30)4-6-18(14)34-20/h3-7,9-10H,8,11H2,1-2H3,(H,25,27)
• InChIKey: USCSQDKKSWAVGX-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 117.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate?

The IUPAC name of methyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate (CID 4687357) is methyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate.

What is the SMILES notation for methyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate?

The canonical SMILES for methyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)sc(Cc2ccc3c(c2)OCO3)c1C.

What is the InChIKey of methyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate?

The InChIKey is USCSQDKKSWAVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O7S2/c1-12-19(8-13-3-5-16-17(7-13)33-11-32-16)35-23(21(12)24(28)31-2)25-22(27)20-10-14-9-15(26(29)30)4-6-18(14)34-20/h3-7,9-10H,8,11H2,1-2H3,(H,25,27).

What are the key properties of methyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate?

methyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 510.55 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 4687357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).