(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(5-ethenyl-2-pyridinyl)-1-benzofuran-3-yl]methyl]prop-2-enamide

C24H19ClN4O2 — CID 144770634

IUPAC(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(5-ethenyl-2-pyridinyl)-1-benzofuran-3-yl]methyl]prop-2-enamide
SMILESC=Cc1ccc(-c2cc(Cl)c3occ(CNC(=O)/C=C/c4ccc(N)nc4)c3c2)nc1
InChIInChI=1S/C24H19ClN4O2/c1-2-15-3-6-21(27-11-15)17-9-19-18(14-31-24(19)20(25)10-17)13-29-23(30)8-5-16-4-7-22(26)28-12-16/h2-12,14H,1,13H2,(H2,26,28)(H,29,30)/b8-5+
InChIKeyPQACJTOLOLCYHA-VMPITWQZSA-N
MW430.90 g/mol
LogP5.10
Rot. Bonds6

About (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(5-ethenyl-2-pyridinyl)-1-benzofuran-3-yl]methyl]prop-2-enamide

(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(5-ethenyl-2-pyridinyl)-1-benzofuran-3-yl]methyl]prop-2-enamide (PubChem CID 144770634) has the molecular formula C24H19ClN4O2 and a molecular weight of 430.90 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(5-ethenyl-2-pyridinyl)-1-benzofuran-3-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(5-ethenyl-2-pyridinyl)-1-benzofuran-3-yl]methyl]prop-2-enamide
PubChem CID144770634
Molecular FormulaC24H19ClN4O2
Molecular Weight430.90 g/mol
Exact Mass430.12
IUPAC Name(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(5-ethenyl-2-pyridinyl)-1-benzofuran-3-yl]methyl]prop-2-enamide
SMILESC=Cc1ccc(-c2cc(Cl)c3occ(CNC(=O)/C=C/c4ccc(N)nc4)c3c2)nc1
InChIInChI=1S/C24H19ClN4O2/c1-2-15-3-6-21(27-11-15)17-9-19-18(14-31-24(19)20(25)10-17)13-29-23(30)8-5-16-4-7-22(26)28-12-16/h2-12,14H,1,13H2,(H2,26,28)(H,29,30)/b8-5+
InChIKeyPQACJTOLOLCYHA-VMPITWQZSA-N
XLogP5.10
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.90
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(5-ethenyl-2-pyridinyl)-1-benzofuran-3-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(5-ethenyl-2-pyridinyl)-1-benzofuran-3-yl]methyl]prop-2-enamide (CID 144770634) is (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(5-ethenyl-2-pyridinyl)-1-benzofuran-3-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(5-ethenyl-2-pyridinyl)-1-benzofuran-3-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(5-ethenyl-2-pyridinyl)-1-benzofuran-3-yl]methyl]prop-2-enamide is C=Cc1ccc(-c2cc(Cl)c3occ(CNC(=O)/C=C/c4ccc(N)nc4)c3c2)nc1.
What is the InChIKey of (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(5-ethenyl-2-pyridinyl)-1-benzofuran-3-yl]methyl]prop-2-enamide?
The InChIKey is PQACJTOLOLCYHA-VMPITWQZSA-N. The full InChI is InChI=1S/C24H19ClN4O2/c1-2-15-3-6-21(27-11-15)17-9-19-18(14-31-24(19)20(25)10-17)13-29-23(30)8-5-16-4-7-22(26)28-12-16/h2-12,14H,1,13H2,(H2,26,28)(H,29,30)/b8-5+.
What are the key properties of (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(5-ethenyl-2-pyridinyl)-1-benzofuran-3-yl]methyl]prop-2-enamide?
(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(5-ethenyl-2-pyridinyl)-1-benzofuran-3-yl]methyl]prop-2-enamide has a molecular weight of 430.90 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(5-ethenyl-2-pyridinyl)-1-benzofuran-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 144770634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).