ethyl 2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-5-[4-(methoxycarbamoylamino)phenyl]-4-methylthiophene-3-carboxylate

C26H27F2N3O6S — CID 172559408

About ethyl 2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-5-[4-(methoxycarbamoylamino)phenyl]-4-methylthiophene-3-carboxylate

ethyl 2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-5-[4-(methoxycarbamoylamino)phenyl]-4-methylthiophene-3-carboxylate (PubChem CID 172559408) has the molecular formula C26H27F2N3O6S and a molecular weight of 547.58 g/mol. Its IUPAC name is ethyl 2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-5-[4-(methoxycarbamoylamino)phenyl]-4-methylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-5-[4-(methoxycarbamoylamino)phenyl]-4-methylthiophene-3-carboxylate
• PubChem CID: 172559408
• Molecular Formula: C26H27F2N3O6S
• Molecular Weight: 547.58 g/mol
• Exact Mass: 547.16
• IUPAC Name: ethyl 2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-5-[4-(methoxycarbamoylamino)phenyl]-4-methylthiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(N(Cc2c(F)cccc2F)C(=O)OCC)sc(-c2ccc(NC(=O)NOC)cc2)c1C
• InChI: InChI=1S/C26H27F2N3O6S/c1-5-36-24(32)21-15(3)22(16-10-12-17(13-11-16)29-25(33)30-35-4)38-23(21)31(26(34)37-6-2)14-18-19(27)8-7-9-20(18)28/h7-13H,5-6,14H2,1-4H3,(H2,29,30,33)
• InChIKey: MCNVVPHDDFEEGQ-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.58
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-5-[4-(methoxycarbamoylamino)phenyl]-4-methylthiophene-3-carboxylate?

The IUPAC name of ethyl 2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-5-[4-(methoxycarbamoylamino)phenyl]-4-methylthiophene-3-carboxylate (CID 172559408) is ethyl 2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-5-[4-(methoxycarbamoylamino)phenyl]-4-methylthiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-5-[4-(methoxycarbamoylamino)phenyl]-4-methylthiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-5-[4-(methoxycarbamoylamino)phenyl]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(N(Cc2c(F)cccc2F)C(=O)OCC)sc(-c2ccc(NC(=O)NOC)cc2)c1C.

What is the InChIKey of ethyl 2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-5-[4-(methoxycarbamoylamino)phenyl]-4-methylthiophene-3-carboxylate?

The InChIKey is MCNVVPHDDFEEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O6S/c1-5-36-24(32)21-15(3)22(16-10-12-17(13-11-16)29-25(33)30-35-4)38-23(21)31(26(34)37-6-2)14-18-19(27)8-7-9-20(18)28/h7-13H,5-6,14H2,1-4H3,(H2,29,30,33).

What are the key properties of ethyl 2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-5-[4-(methoxycarbamoylamino)phenyl]-4-methylthiophene-3-carboxylate?

ethyl 2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-5-[4-(methoxycarbamoylamino)phenyl]-4-methylthiophene-3-carboxylate has a molecular weight of 547.58 g/mol, XLogP of 6.02, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-5-[4-(methoxycarbamoylamino)phenyl]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 172559408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).