methyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate

C22H17FN2O6S — CID 1131033

About methyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate

methyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate (PubChem CID 1131033) has the molecular formula C22H17FN2O6S and a molecular weight of 456.45 g/mol. Its IUPAC name is methyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
• PubChem CID: 1131033
• Molecular Formula: C22H17FN2O6S
• Molecular Weight: 456.45 g/mol
• Exact Mass: 456.08
• IUPAC Name: methyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)c2ccc3c(c2)OCO3)sc(C(=O)Nc2ccccc2F)c1C
• InChI: InChI=1S/C22H17FN2O6S/c1-11-17(22(28)29-2)21(25-19(26)12-7-8-15-16(9-12)31-10-30-15)32-18(11)20(27)24-14-6-4-3-5-13(14)23/h3-9H,10H2,1-2H3,(H,24,27)(H,25,26)
• InChIKey: YGBCPAZKXOIKLX-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.45
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?

The IUPAC name of methyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate (CID 1131033) is methyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate.

What is the SMILES notation for methyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?

The canonical SMILES for methyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccc3c(c2)OCO3)sc(C(=O)Nc2ccccc2F)c1C.

What is the InChIKey of methyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?

The InChIKey is YGBCPAZKXOIKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O6S/c1-11-17(22(28)29-2)21(25-19(26)12-7-8-15-16(9-12)31-10-30-15)32-18(11)20(27)24-14-6-4-3-5-13(14)23/h3-9H,10H2,1-2H3,(H,24,27)(H,25,26).

What are the key properties of methyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?

methyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate has a molecular weight of 456.45 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 1131033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).