ethyl 2-[[2-(2-amino-4-chlorobenzoyl)oxyacetyl]amino]-5-(1,3-benzodioxol-5-ylmethyl)-4-methylthiophene-3-carboxylate

C25H23ClN2O7S — CID 2425174

About ethyl 2-[[2-(2-amino-4-chlorobenzoyl)oxyacetyl]amino]-5-(1,3-benzodioxol-5-ylmethyl)-4-methylthiophene-3-carboxylate

ethyl 2-[[2-(2-amino-4-chlorobenzoyl)oxyacetyl]amino]-5-(1,3-benzodioxol-5-ylmethyl)-4-methylthiophene-3-carboxylate (PubChem CID 2425174) has the molecular formula C25H23ClN2O7S and a molecular weight of 530.99 g/mol. Its IUPAC name is ethyl 2-[[2-(2-amino-4-chlorobenzoyl)oxyacetyl]amino]-5-(1,3-benzodioxol-5-ylmethyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-(2-amino-4-chlorobenzoyl)oxyacetyl]amino]-5-(1,3-benzodioxol-5-ylmethyl)-4-methylthiophene-3-carboxylate
• PubChem CID: 2425174
• Molecular Formula: C25H23ClN2O7S
• Molecular Weight: 530.99 g/mol
• Exact Mass: 530.09
• IUPAC Name: ethyl 2-[[2-(2-amino-4-chlorobenzoyl)oxyacetyl]amino]-5-(1,3-benzodioxol-5-ylmethyl)-4-methylthiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(Cl)cc2N)sc(Cc2ccc3c(c2)OCO3)c1C
• InChI: InChI=1S/C25H23ClN2O7S/c1-3-32-25(31)22-13(2)20(9-14-4-7-18-19(8-14)35-12-34-18)36-23(22)28-21(29)11-33-24(30)16-6-5-15(26)10-17(16)27/h4-8,10H,3,9,11-12,27H2,1-2H3,(H,28,29)
• InChIKey: JMRQSSJZICYOOL-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 126.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.99
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[2-(2-amino-4-chlorobenzoyl)oxyacetyl]amino]-5-(1,3-benzodioxol-5-ylmethyl)-4-methylthiophene-3-carboxylate (CID 2425174) is ethyl 2-[[2-(2-amino-4-chlorobenzoyl)oxyacetyl]amino]-5-(1,3-benzodioxol-5-ylmethyl)-4-methylthiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[2-(2-amino-4-chlorobenzoyl)oxyacetyl]amino]-5-(1,3-benzodioxol-5-ylmethyl)-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(Cl)cc2N)sc(Cc2ccc3c(c2)OCO3)c1C.

What is the InChIKey of ethyl 2-[[2-(2-amino-4-chlorobenzoyl)oxyacetyl]amino]-5-(1,3-benzodioxol-5-ylmethyl)-4-methylthiophene-3-carboxylate?

The InChIKey is JMRQSSJZICYOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O7S/c1-3-32-25(31)22-13(2)20(9-14-4-7-18-19(8-14)35-12-34-18)36-23(22)28-21(29)11-33-24(30)16-6-5-15(26)10-17(16)27/h4-8,10H,3,9,11-12,27H2,1-2H3,(H,28,29).

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

ethyl 2-[[2-(2-amino-4-chlorobenzoyl)oxyacetyl]amino]-5-(1,3-benzodioxol-5-ylmethyl)-4-methylthiophene-3-carboxylate has a molecular weight of 530.99 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-(2-amino-4-chlorobenzoyl)oxyacetyl]amino]-5-(1,3-benzodioxol-5-ylmethyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 2425174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).