methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(8-methoxy-4-methyl-2-oxoquinolin-1-yl)propanoylamino]thiophene-3-carboxylate

C28H26N2O7S — CID 46301587

About methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(8-methoxy-4-methyl-2-oxoquinolin-1-yl)propanoylamino]thiophene-3-carboxylate

methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(8-methoxy-4-methyl-2-oxoquinolin-1-yl)propanoylamino]thiophene-3-carboxylate (PubChem CID 46301587) has the molecular formula C28H26N2O7S and a molecular weight of 534.59 g/mol. Its IUPAC name is methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(8-methoxy-4-methyl-2-oxoquinolin-1-yl)propanoylamino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(8-methoxy-4-methyl-2-oxoquinolin-1-yl)propanoylamino]thiophene-3-carboxylate
• PubChem CID: 46301587
• Molecular Formula: C28H26N2O7S
• Molecular Weight: 534.59 g/mol
• Exact Mass: 534.15
• IUPAC Name: methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(8-methoxy-4-methyl-2-oxoquinolin-1-yl)propanoylamino]thiophene-3-carboxylate
• SMILES: COC(=O)c1c(-c2ccc3c(c2)OCCO3)csc1NC(=O)C(C)n1c(=O)cc(C)c2cccc(OC)c21
• InChI: InChI=1S/C28H26N2O7S/c1-15-12-23(31)30(25-18(15)6-5-7-21(25)34-3)16(2)26(32)29-27-24(28(33)35-4)19(14-38-27)17-8-9-20-22(13-17)37-11-10-36-20/h5-9,12-14,16H,10-11H2,1-4H3,(H,29,32)
• InChIKey: IYSFMJLMIHMXEF-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 105.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.59
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(8-methoxy-4-methyl-2-oxoquinolin-1-yl)propanoylamino]thiophene-3-carboxylate?

The IUPAC name of methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(8-methoxy-4-methyl-2-oxoquinolin-1-yl)propanoylamino]thiophene-3-carboxylate (CID 46301587) is methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(8-methoxy-4-methyl-2-oxoquinolin-1-yl)propanoylamino]thiophene-3-carboxylate.

What is the SMILES notation for methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(8-methoxy-4-methyl-2-oxoquinolin-1-yl)propanoylamino]thiophene-3-carboxylate?

The canonical SMILES for methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(8-methoxy-4-methyl-2-oxoquinolin-1-yl)propanoylamino]thiophene-3-carboxylate is COC(=O)c1c(-c2ccc3c(c2)OCCO3)csc1NC(=O)C(C)n1c(=O)cc(C)c2cccc(OC)c21.

What is the InChIKey of methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(8-methoxy-4-methyl-2-oxoquinolin-1-yl)propanoylamino]thiophene-3-carboxylate?

The InChIKey is IYSFMJLMIHMXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O7S/c1-15-12-23(31)30(25-18(15)6-5-7-21(25)34-3)16(2)26(32)29-27-24(28(33)35-4)19(14-38-27)17-8-9-20-22(13-17)37-11-10-36-20/h5-9,12-14,16H,10-11H2,1-4H3,(H,29,32).

What are the key properties of methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(8-methoxy-4-methyl-2-oxoquinolin-1-yl)propanoylamino]thiophene-3-carboxylate?

methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(8-methoxy-4-methyl-2-oxoquinolin-1-yl)propanoylamino]thiophene-3-carboxylate has a molecular weight of 534.59 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(8-methoxy-4-methyl-2-oxoquinolin-1-yl)propanoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 46301587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).