2-[[[4-cyano-7-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid

C19H15F5N2O3S — CID 162685671

About 2-[[[4-cyano-7-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid

2-[[[4-cyano-7-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid (PubChem CID 162685671) has the molecular formula C19H15F5N2O3S and a molecular weight of 446.40 g/mol. Its IUPAC name is 2-[[[4-cyano-7-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 2-[[[4-cyano-7-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid
• PubChem CID: 162685671
• Molecular Formula: C19H15F5N2O3S
• Molecular Weight: 446.40 g/mol
• Exact Mass: 446.07
• IUPAC Name: 2-[[[4-cyano-7-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid
• SMILES: C=C(CNc1cc(-c2ccc(S(F)(F)(F)(F)F)cc2)c2c(c1C#N)CCO2)C(=O)O
• InChI: InChI=1S/C19H15F5N2O3S/c1-11(19(27)28)10-26-17-8-15(18-14(6-7-29-18)16(17)9-25)12-2-4-13(5-3-12)30(20,21,22,23)24/h2-5,8,26H,1,6-7,10H2,(H,27,28)
• InChIKey: PTWVUQFTKVQLPQ-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 82.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.40
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-cyano-7-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid?

The IUPAC name of 2-[[[4-cyano-7-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid (CID 162685671) is 2-[[[4-cyano-7-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid.

What is the SMILES notation for 2-[[[4-cyano-7-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid?

The canonical SMILES for 2-[[[4-cyano-7-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid is C=C(CNc1cc(-c2ccc(S(F)(F)(F)(F)F)cc2)c2c(c1C#N)CCO2)C(=O)O.

What is the InChIKey of 2-[[[4-cyano-7-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid?

The InChIKey is PTWVUQFTKVQLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F5N2O3S/c1-11(19(27)28)10-26-17-8-15(18-14(6-7-29-18)16(17)9-25)12-2-4-13(5-3-12)30(20,21,22,23)24/h2-5,8,26H,1,6-7,10H2,(H,27,28).

What are the key properties of 2-[[[4-cyano-7-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid?

2-[[[4-cyano-7-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid has a molecular weight of 446.40 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[4-cyano-7-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid is sourced from PubChem (CID 162685671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).