ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate

C27H23NO5S — CID 5002057

About ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate

ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate (PubChem CID 5002057) has the molecular formula C27H23NO5S and a molecular weight of 473.55 g/mol. Its IUPAC name is ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate
• PubChem CID: 5002057
• Molecular Formula: C27H23NO5S
• Molecular Weight: 473.55 g/mol
• Exact Mass: 473.13
• IUPAC Name: ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2cccc3ccccc23)sc(Cc2ccc3c(c2)OCO3)c1C
• InChI: InChI=1S/C27H23NO5S/c1-3-31-27(30)24-16(2)23(14-17-11-12-21-22(13-17)33-15-32-21)34-26(24)28-25(29)20-10-6-8-18-7-4-5-9-19(18)20/h4-13H,3,14-15H2,1-2H3,(H,28,29)
• InChIKey: AFQQBNBZEZPUFO-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.55
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate?

The IUPAC name of ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate (CID 5002057) is ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate.

What is the SMILES notation for ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate?

The canonical SMILES for ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cccc3ccccc23)sc(Cc2ccc3c(c2)OCO3)c1C.

What is the InChIKey of ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate?

The InChIKey is AFQQBNBZEZPUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO5S/c1-3-31-27(30)24-16(2)23(14-17-11-12-21-22(13-17)33-15-32-21)34-26(24)28-25(29)20-10-6-8-18-7-4-5-9-19(18)20/h4-13H,3,14-15H2,1-2H3,(H,28,29).

What are the key properties of ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate?

ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate has a molecular weight of 473.55 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 5002057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).