3-thiophen-2-yl-4-(trifluoromethyl)-7-[[(5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one

C20H18F3NO7S — CID 162565244

About 3-thiophen-2-yl-4-(trifluoromethyl)-7-[[(5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one

3-thiophen-2-yl-4-(trifluoromethyl)-7-[[(5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one (PubChem CID 162565244) has the molecular formula C20H18F3NO7S and a molecular weight of 473.43 g/mol. Its IUPAC name is 3-thiophen-2-yl-4-(trifluoromethyl)-7-[[(5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one.

Molecular Properties

• Compound Name: 3-thiophen-2-yl-4-(trifluoromethyl)-7-[[(5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
• PubChem CID: 162565244
• Molecular Formula: C20H18F3NO7S
• Molecular Weight: 473.43 g/mol
• Exact Mass: 473.08
• IUPAC Name: 3-thiophen-2-yl-4-(trifluoromethyl)-7-[[(5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
• SMILES: O=c1oc2cc(NC3C(O)OC(CO)[C@H](O)C3O)ccc2c(C(F)(F)F)c1-c1cccs1
• InChI: InChI=1S/C20H18F3NO7S/c21-20(22,23)14-9-4-3-8(24-15-17(27)16(26)11(7-25)31-19(15)29)6-10(9)30-18(28)13(14)12-2-1-5-32-12/h1-6,11,15-17,19,24-27,29H,7H2/t11?,15?,16-,17?,19?/m0/s1
• InChIKey: AHTNCCWNZIYMRN-IXVAOKSJSA-N
• XLogP: 1.75
• TPSA: 132.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.43
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-thiophen-2-yl-4-(trifluoromethyl)-7-[[(5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one?

The IUPAC name of 3-thiophen-2-yl-4-(trifluoromethyl)-7-[[(5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one (CID 162565244) is 3-thiophen-2-yl-4-(trifluoromethyl)-7-[[(5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one.

What is the SMILES notation for 3-thiophen-2-yl-4-(trifluoromethyl)-7-[[(5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one?

The canonical SMILES for 3-thiophen-2-yl-4-(trifluoromethyl)-7-[[(5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one is O=c1oc2cc(NC3C(O)OC(CO)[C@H](O)C3O)ccc2c(C(F)(F)F)c1-c1cccs1.

What is the InChIKey of 3-thiophen-2-yl-4-(trifluoromethyl)-7-[[(5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one?

The InChIKey is AHTNCCWNZIYMRN-IXVAOKSJSA-N. The full InChI is InChI=1S/C20H18F3NO7S/c21-20(22,23)14-9-4-3-8(24-15-17(27)16(26)11(7-25)31-19(15)29)6-10(9)30-18(28)13(14)12-2-1-5-32-12/h1-6,11,15-17,19,24-27,29H,7H2/t11?,15?,16-,17?,19?/m0/s1.

What are the key properties of 3-thiophen-2-yl-4-(trifluoromethyl)-7-[[(5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one?

3-thiophen-2-yl-4-(trifluoromethyl)-7-[[(5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one has a molecular weight of 473.43 g/mol, XLogP of 1.75, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-thiophen-2-yl-4-(trifluoromethyl)-7-[[(5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one is sourced from PubChem (CID 162565244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).