ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]thiophene-3-carboxylate

C23H20N2O7S2 — CID 5215008

About ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]thiophene-3-carboxylate

ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]thiophene-3-carboxylate (PubChem CID 5215008) has the molecular formula C23H20N2O7S2 and a molecular weight of 500.55 g/mol. Its IUPAC name is ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]thiophene-3-carboxylate
• PubChem CID: 5215008
• Molecular Formula: C23H20N2O7S2
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.07
• IUPAC Name: ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C=Cc2ccc([N+](=O)[O-])s2)sc(Cc2ccc3c(c2)OCO3)c1C
• InChI: InChI=1S/C23H20N2O7S2/c1-3-30-23(27)21-13(2)18(11-14-4-7-16-17(10-14)32-12-31-16)34-22(21)24-19(26)8-5-15-6-9-20(33-15)25(28)29/h4-10H,3,11-12H2,1-2H3,(H,24,26)
• InChIKey: NBTKZSBAAGHHBL-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 117.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]thiophene-3-carboxylate?

The IUPAC name of ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]thiophene-3-carboxylate (CID 5215008) is ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]thiophene-3-carboxylate?

The canonical SMILES for ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C=Cc2ccc([N+](=O)[O-])s2)sc(Cc2ccc3c(c2)OCO3)c1C.

What is the InChIKey of ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]thiophene-3-carboxylate?

The InChIKey is NBTKZSBAAGHHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O7S2/c1-3-30-23(27)21-13(2)18(11-14-4-7-16-17(10-14)32-12-31-16)34-22(21)24-19(26)8-5-15-6-9-20(33-15)25(28)29/h4-10H,3,11-12H2,1-2H3,(H,24,26).

What are the key properties of ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]thiophene-3-carboxylate?

ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]thiophene-3-carboxylate has a molecular weight of 500.55 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 5215008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).