(E)-1-[10-(4-benzylsulfanylanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one

C27H24N4O2S — CID 155755920

IUPAC(E)-1-[10-(4-benzylsulfanylanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CCOc2c1ccc1ncnc(Nc3ccc(SCc4ccccc4)cc3)c21
InChIInChI=1S/C27H24N4O2S/c1-2-6-24(32)31-15-16-33-26-23(31)14-13-22-25(26)27(29-18-28-22)30-20-9-11-21(12-10-20)34-17-19-7-4-3-5-8-19/h2-14,18H,15-17H2,1H3,(H,28,29,30)/b6-2+
InChIKeyDEDGYINWVWAVSC-QHHAFSJGSA-N
MW468.58 g/mol
LogP5.97
Rot. Bonds6

About (E)-1-[10-(4-benzylsulfanylanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one

(E)-1-[10-(4-benzylsulfanylanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one (PubChem CID 155755920) has the molecular formula C27H24N4O2S and a molecular weight of 468.58 g/mol. Its IUPAC name is (E)-1-[10-(4-benzylsulfanylanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[10-(4-benzylsulfanylanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one
PubChem CID155755920
Molecular FormulaC27H24N4O2S
Molecular Weight468.58 g/mol
Exact Mass468.16
IUPAC Name(E)-1-[10-(4-benzylsulfanylanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CCOc2c1ccc1ncnc(Nc3ccc(SCc4ccccc4)cc3)c21
InChIInChI=1S/C27H24N4O2S/c1-2-6-24(32)31-15-16-33-26-23(31)14-13-22-25(26)27(29-18-28-22)30-20-9-11-21(12-10-20)34-17-19-7-4-3-5-8-19/h2-14,18H,15-17H2,1H3,(H,28,29,30)/b6-2+
InChIKeyDEDGYINWVWAVSC-QHHAFSJGSA-N
XLogP5.97
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.58
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-1-[10-(4-benzylsulfanylanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[10-(4-benzylsulfanylanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one (CID 155755920) is (E)-1-[10-(4-benzylsulfanylanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[10-(4-benzylsulfanylanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[10-(4-benzylsulfanylanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one is C/C=C/C(=O)N1CCOc2c1ccc1ncnc(Nc3ccc(SCc4ccccc4)cc3)c21.
What is the InChIKey of (E)-1-[10-(4-benzylsulfanylanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one?
The InChIKey is DEDGYINWVWAVSC-QHHAFSJGSA-N. The full InChI is InChI=1S/C27H24N4O2S/c1-2-6-24(32)31-15-16-33-26-23(31)14-13-22-25(26)27(29-18-28-22)30-20-9-11-21(12-10-20)34-17-19-7-4-3-5-8-19/h2-14,18H,15-17H2,1H3,(H,28,29,30)/b6-2+.
What are the key properties of (E)-1-[10-(4-benzylsulfanylanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one?
(E)-1-[10-(4-benzylsulfanylanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one has a molecular weight of 468.58 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[10-(4-benzylsulfanylanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one is sourced from PubChem (CID 155755920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).