(E)-3-[4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfinyl-propan-2-ylamino]phenoxy]methyl]phenyl]prop-2-enoic acid

C26H29NO5S — CID 148697182

About (E)-3-[4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfinyl-propan-2-ylamino]phenoxy]methyl]phenyl]prop-2-enoic acid

(E)-3-[4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfinyl-propan-2-ylamino]phenoxy]methyl]phenyl]prop-2-enoic acid (PubChem CID 148697182) has the molecular formula C26H29NO5S and a molecular weight of 467.59 g/mol. Its IUPAC name is (E)-3-[4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfinyl-propan-2-ylamino]phenoxy]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfinyl-propan-2-ylamino]phenoxy]methyl]phenyl]prop-2-enoic acid
• PubChem CID: 148697182
• Molecular Formula: C26H29NO5S
• Molecular Weight: 467.59 g/mol
• Exact Mass: 467.18
• IUPAC Name: (E)-3-[4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfinyl-propan-2-ylamino]phenoxy]methyl]phenyl]prop-2-enoic acid
• SMILES: Cc1ccc(S(=O)N(c2cc(C)c(C)cc2OCc2ccc(/C=C/C(=O)O)cc2)C(C)C)o1
• InChI: InChI=1S/C26H29NO5S/c1-17(2)27(33(30)26-13-6-20(5)32-26)23-14-18(3)19(4)15-24(23)31-16-22-9-7-21(8-10-22)11-12-25(28)29/h6-15,17H,16H2,1-5H3,(H,28,29)/b12-11+
• InChIKey: NUQRMQYSSHGXNV-VAWYXSNFSA-N
• XLogP: 5.82
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.59
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfinyl-propan-2-ylamino]phenoxy]methyl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfinyl-propan-2-ylamino]phenoxy]methyl]phenyl]prop-2-enoic acid (CID 148697182) is (E)-3-[4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfinyl-propan-2-ylamino]phenoxy]methyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfinyl-propan-2-ylamino]phenoxy]methyl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfinyl-propan-2-ylamino]phenoxy]methyl]phenyl]prop-2-enoic acid is Cc1ccc(S(=O)N(c2cc(C)c(C)cc2OCc2ccc(/C=C/C(=O)O)cc2)C(C)C)o1.

What is the InChIKey of (E)-3-[4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfinyl-propan-2-ylamino]phenoxy]methyl]phenyl]prop-2-enoic acid?

The InChIKey is NUQRMQYSSHGXNV-VAWYXSNFSA-N. The full InChI is InChI=1S/C26H29NO5S/c1-17(2)27(33(30)26-13-6-20(5)32-26)23-14-18(3)19(4)15-24(23)31-16-22-9-7-21(8-10-22)11-12-25(28)29/h6-15,17H,16H2,1-5H3,(H,28,29)/b12-11+.

What are the key properties of (E)-3-[4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfinyl-propan-2-ylamino]phenoxy]methyl]phenyl]prop-2-enoic acid?

(E)-3-[4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfinyl-propan-2-ylamino]phenoxy]methyl]phenyl]prop-2-enoic acid has a molecular weight of 467.59 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfinyl-propan-2-ylamino]phenoxy]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 148697182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).