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

C26H21NO7S — CID 3269124

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

ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-oxochromene-2-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 3269124) has the molecular formula C26H21NO7S and a molecular weight of 491.52 g/mol. Its IUPAC name is ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-oxochromene-2-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-oxochromene-2-carbonyl)amino]thiophene-3-carboxylate
• PubChem CID: 3269124
• Molecular Formula: C26H21NO7S
• Molecular Weight: 491.52 g/mol
• Exact Mass: 491.10
• IUPAC Name: ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-oxochromene-2-carbonyl)amino]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2cc(=O)c3ccccc3o2)sc(Cc2ccc3c(c2)OCO3)c1C
• InChI: InChI=1S/C26H21NO7S/c1-3-31-26(30)23-14(2)22(11-15-8-9-19-20(10-15)33-13-32-19)35-25(23)27-24(29)21-12-17(28)16-6-4-5-7-18(16)34-21/h4-10,12H,3,11,13H2,1-2H3,(H,27,29)
• InChIKey: DUHDDNXVTULTRZ-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 104.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.52
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-oxochromene-2-carbonyl)amino]thiophene-3-carboxylate (CID 3269124) is ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-oxochromene-2-carbonyl)amino]thiophene-3-carboxylate.

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

The canonical SMILES for ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-oxochromene-2-carbonyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cc(=O)c3ccccc3o2)sc(Cc2ccc3c(c2)OCO3)c1C.

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

The InChIKey is DUHDDNXVTULTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO7S/c1-3-31-26(30)23-14(2)22(11-15-8-9-19-20(10-15)33-13-32-19)35-25(23)27-24(29)21-12-17(28)16-6-4-5-7-18(16)34-21/h4-10,12H,3,11,13H2,1-2H3,(H,27,29).

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

ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-oxochromene-2-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 491.52 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-oxochromene-2-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 3269124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).