3-formamido-N-methyl-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiophene-2-carboxamide

C20H24N2O8S — CID 130469530

About 3-formamido-N-methyl-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiophene-2-carboxamide

3-formamido-N-methyl-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiophene-2-carboxamide (PubChem CID 130469530) has the molecular formula C20H24N2O8S and a molecular weight of 452.49 g/mol. Its IUPAC name is 3-formamido-N-methyl-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-formamido-N-methyl-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiophene-2-carboxamide
• PubChem CID: 130469530
• Molecular Formula: C20H24N2O8S
• Molecular Weight: 452.49 g/mol
• Exact Mass: 452.13
• IUPAC Name: 3-formamido-N-methyl-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiophene-2-carboxamide
• SMILES: CNC(=O)c1sc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)c(C)c2)cc1NC=O
• InChI: InChI=1S/C20H24N2O8S/c1-9-5-10(14-6-11(22-8-24)18(31-14)19(28)21-2)3-4-12(9)29-20-17(27)16(26)15(25)13(7-23)30-20/h3-6,8,13,15-17,20,23,25-27H,7H2,1-2H3,(H,21,28)(H,22,24)
• InChIKey: QFFGDZUXIAPVSE-UHFFFAOYSA-N
• XLogP: -0.17
• TPSA: 157.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.49
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-formamido-N-methyl-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiophene-2-carboxamide?

The IUPAC name of 3-formamido-N-methyl-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiophene-2-carboxamide (CID 130469530) is 3-formamido-N-methyl-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiophene-2-carboxamide.

What is the SMILES notation for 3-formamido-N-methyl-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiophene-2-carboxamide?

The canonical SMILES for 3-formamido-N-methyl-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiophene-2-carboxamide is CNC(=O)c1sc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)c(C)c2)cc1NC=O.

What is the InChIKey of 3-formamido-N-methyl-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiophene-2-carboxamide?

The InChIKey is QFFGDZUXIAPVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O8S/c1-9-5-10(14-6-11(22-8-24)18(31-14)19(28)21-2)3-4-12(9)29-20-17(27)16(26)15(25)13(7-23)30-20/h3-6,8,13,15-17,20,23,25-27H,7H2,1-2H3,(H,21,28)(H,22,24).

What are the key properties of 3-formamido-N-methyl-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiophene-2-carboxamide?

3-formamido-N-methyl-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiophene-2-carboxamide has a molecular weight of 452.49 g/mol, XLogP of -0.17, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-formamido-N-methyl-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 130469530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).