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

C19H16F5N3O2S — CID 162685530

IUPAC2-[[[4-cyano-7-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enamide
SMILESC=C(CNc1cc(-c2ccc(S(F)(F)(F)(F)F)cc2)c2c(c1C#N)CCO2)C(N)=O
InChIInChI=1S/C19H16F5N3O2S/c1-11(19(26)28)10-27-17-8-15(18-14(6-7-29-18)16(17)9-25)12-2-4-13(5-3-12)30(20,21,22,23)24/h2-5,8,27H,1,6-7,10H2,(H2,26,28)
InChIKeyMMQUKWQJIAFNIM-UHFFFAOYSA-N
MW445.41 g/mol
LogP5.27
Rot. Bonds6

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

2-[[[4-cyano-7-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enamide (PubChem CID 162685530) has the molecular formula C19H16F5N3O2S and a molecular weight of 445.41 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-enamide.

Molecular Properties

Compound Name2-[[[4-cyano-7-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enamide
PubChem CID162685530
Molecular FormulaC19H16F5N3O2S
Molecular Weight445.41 g/mol
Exact Mass445.09
IUPAC Name2-[[[4-cyano-7-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enamide
SMILESC=C(CNc1cc(-c2ccc(S(F)(F)(F)(F)F)cc2)c2c(c1C#N)CCO2)C(N)=O
InChIInChI=1S/C19H16F5N3O2S/c1-11(19(26)28)10-27-17-8-15(18-14(6-7-29-18)16(17)9-25)12-2-4-13(5-3-12)30(20,21,22,23)24/h2-5,8,27H,1,6-7,10H2,(H2,26,28)
InChIKeyMMQUKWQJIAFNIM-UHFFFAOYSA-N
XLogP5.27
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.41
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-enamide?
The IUPAC name of 2-[[[4-cyano-7-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enamide (CID 162685530) is 2-[[[4-cyano-7-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enamide.
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-enamide?
The canonical SMILES for 2-[[[4-cyano-7-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enamide is C=C(CNc1cc(-c2ccc(S(F)(F)(F)(F)F)cc2)c2c(c1C#N)CCO2)C(N)=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-enamide?
The InChIKey is MMQUKWQJIAFNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F5N3O2S/c1-11(19(26)28)10-27-17-8-15(18-14(6-7-29-18)16(17)9-25)12-2-4-13(5-3-12)30(20,21,22,23)24/h2-5,8,27H,1,6-7,10H2,(H2,26,28).
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-enamide?
2-[[[4-cyano-7-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enamide has a molecular weight of 445.41 g/mol, XLogP of 5.27, 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-enamide is sourced from PubChem (CID 162685530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).