(E)-N'-[(E)-3-[(Z)-1-diethylsulfinamoyl-2-hydroxyprop-1-enyl]sulfanylbut-2-en-2-yl]-2-[(4,5-dimethylfuran-2-yl)methylamino]-3-methoxyprop-2-enimidamide;propane

C25H44N4O4S2 — CID 143080516

IUPAC(E)-N'-[(E)-3-[(Z)-1-diethylsulfinamoyl-2-hydroxyprop-1-enyl]sulfanylbut-2-en-2-yl]-2-[(4,5-dimethylfuran-2-yl)methylamino]-3-methoxyprop-2-enimidamide;propane
SMILESCCC.CCN(CC)S(=O)/C(S/C(C)=C(C)/N=C(N)/C(=C\OC)NCc1cc(C)c(C)o1)=C(/C)O
InChIInChI=1S/C22H36N4O4S2.C3H8/c1-9-26(10-2)32(28)22(16(5)27)31-18(7)15(4)25-21(23)20(13-29-8)24-12-19-11-14(3)17(6)30-19;1-3-2/h11,13,24,27H,9-10,12H2,1-8H3,(H2,23,25);3H2,1-2H3/b18-15+,20-13+,22-16-;
InChIKeyKLQXOFCVOMIFJJ-IWWKUIBKSA-N
MW528.79 g/mol
LogP5.98
Rot. Bonds12

About (E)-N'-[(E)-3-[(Z)-1-diethylsulfinamoyl-2-hydroxyprop-1-enyl]sulfanylbut-2-en-2-yl]-2-[(4,5-dimethylfuran-2-yl)methylamino]-3-methoxyprop-2-enimidamide;propane

(E)-N'-[(E)-3-[(Z)-1-diethylsulfinamoyl-2-hydroxyprop-1-enyl]sulfanylbut-2-en-2-yl]-2-[(4,5-dimethylfuran-2-yl)methylamino]-3-methoxyprop-2-enimidamide;propane (PubChem CID 143080516) has the molecular formula C25H44N4O4S2 and a molecular weight of 528.79 g/mol. Its IUPAC name is (E)-N'-[(E)-3-[(Z)-1-diethylsulfinamoyl-2-hydroxyprop-1-enyl]sulfanylbut-2-en-2-yl]-2-[(4,5-dimethylfuran-2-yl)methylamino]-3-methoxyprop-2-enimidamide;propane.

Molecular Properties

Compound Name(E)-N'-[(E)-3-[(Z)-1-diethylsulfinamoyl-2-hydroxyprop-1-enyl]sulfanylbut-2-en-2-yl]-2-[(4,5-dimethylfuran-2-yl)methylamino]-3-methoxyprop-2-enimidamide;propane
PubChem CID143080516
Molecular FormulaC25H44N4O4S2
Molecular Weight528.79 g/mol
Exact Mass528.28
IUPAC Name(E)-N'-[(E)-3-[(Z)-1-diethylsulfinamoyl-2-hydroxyprop-1-enyl]sulfanylbut-2-en-2-yl]-2-[(4,5-dimethylfuran-2-yl)methylamino]-3-methoxyprop-2-enimidamide;propane
SMILESCCC.CCN(CC)S(=O)/C(S/C(C)=C(C)/N=C(N)/C(=C\OC)NCc1cc(C)c(C)o1)=C(/C)O
InChIInChI=1S/C22H36N4O4S2.C3H8/c1-9-26(10-2)32(28)22(16(5)27)31-18(7)15(4)25-21(23)20(13-29-8)24-12-19-11-14(3)17(6)30-19;1-3-2/h11,13,24,27H,9-10,12H2,1-8H3,(H2,23,25);3H2,1-2H3/b18-15+,20-13+,22-16-;
InChIKeyKLQXOFCVOMIFJJ-IWWKUIBKSA-N
XLogP5.98
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.79
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N'-[(E)-3-[(Z)-1-diethylsulfinamoyl-2-hydroxyprop-1-enyl]sulfanylbut-2-en-2-yl]-2-[(4,5-dimethylfuran-2-yl)methylamino]-3-methoxyprop-2-enimidamide;propane?
The IUPAC name of (E)-N'-[(E)-3-[(Z)-1-diethylsulfinamoyl-2-hydroxyprop-1-enyl]sulfanylbut-2-en-2-yl]-2-[(4,5-dimethylfuran-2-yl)methylamino]-3-methoxyprop-2-enimidamide;propane (CID 143080516) is (E)-N'-[(E)-3-[(Z)-1-diethylsulfinamoyl-2-hydroxyprop-1-enyl]sulfanylbut-2-en-2-yl]-2-[(4,5-dimethylfuran-2-yl)methylamino]-3-methoxyprop-2-enimidamide;propane.
What is the SMILES notation for (E)-N'-[(E)-3-[(Z)-1-diethylsulfinamoyl-2-hydroxyprop-1-enyl]sulfanylbut-2-en-2-yl]-2-[(4,5-dimethylfuran-2-yl)methylamino]-3-methoxyprop-2-enimidamide;propane?
The canonical SMILES for (E)-N'-[(E)-3-[(Z)-1-diethylsulfinamoyl-2-hydroxyprop-1-enyl]sulfanylbut-2-en-2-yl]-2-[(4,5-dimethylfuran-2-yl)methylamino]-3-methoxyprop-2-enimidamide;propane is CCC.CCN(CC)S(=O)/C(S/C(C)=C(C)/N=C(N)/C(=C\OC)NCc1cc(C)c(C)o1)=C(/C)O.
What is the InChIKey of (E)-N'-[(E)-3-[(Z)-1-diethylsulfinamoyl-2-hydroxyprop-1-enyl]sulfanylbut-2-en-2-yl]-2-[(4,5-dimethylfuran-2-yl)methylamino]-3-methoxyprop-2-enimidamide;propane?
The InChIKey is KLQXOFCVOMIFJJ-IWWKUIBKSA-N. The full InChI is InChI=1S/C22H36N4O4S2.C3H8/c1-9-26(10-2)32(28)22(16(5)27)31-18(7)15(4)25-21(23)20(13-29-8)24-12-19-11-14(3)17(6)30-19;1-3-2/h11,13,24,27H,9-10,12H2,1-8H3,(H2,23,25);3H2,1-2H3/b18-15+,20-13+,22-16-;.
What are the key properties of (E)-N'-[(E)-3-[(Z)-1-diethylsulfinamoyl-2-hydroxyprop-1-enyl]sulfanylbut-2-en-2-yl]-2-[(4,5-dimethylfuran-2-yl)methylamino]-3-methoxyprop-2-enimidamide;propane?
(E)-N'-[(E)-3-[(Z)-1-diethylsulfinamoyl-2-hydroxyprop-1-enyl]sulfanylbut-2-en-2-yl]-2-[(4,5-dimethylfuran-2-yl)methylamino]-3-methoxyprop-2-enimidamide;propane has a molecular weight of 528.79 g/mol, XLogP of 5.98, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-[(E)-3-[(Z)-1-diethylsulfinamoyl-2-hydroxyprop-1-enyl]sulfanylbut-2-en-2-yl]-2-[(4,5-dimethylfuran-2-yl)methylamino]-3-methoxyprop-2-enimidamide;propane is sourced from PubChem (CID 143080516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).