4-hydroxy-3-[C-[2-(7-methoxy-5-methylsulfanylcyclohepta-1,4,6-trien-1-yl)-2-propylsulfanylethyl]-N-methylcarbonimidoyl]-6-methylpyran-2-one

C22H29NO4S2 — CID 142092748

IUPAC4-hydroxy-3-[C-[2-(7-methoxy-5-methylsulfanylcyclohepta-1,4,6-trien-1-yl)-2-propylsulfanylethyl]-N-methylcarbonimidoyl]-6-methylpyran-2-one
SMILESCCCSC(C/C(=N/C)c1c(O)cc(C)oc1=O)C1=CCC=C(SC)C=C1OC
InChIInChI=1S/C22H29NO4S2/c1-6-10-29-20(16-9-7-8-15(28-5)12-19(16)26-4)13-17(23-3)21-18(24)11-14(2)27-22(21)25/h8-9,11-12,20,24H,6-7,10,13H2,1-5H3/b23-17-
InChIKeyYDKRFNUZNXJMIC-QJOMJCCJSA-N
MW435.61 g/mol
LogP5.08
Rot. Bonds9

About 4-hydroxy-3-[C-[2-(7-methoxy-5-methylsulfanylcyclohepta-1,4,6-trien-1-yl)-2-propylsulfanylethyl]-N-methylcarbonimidoyl]-6-methylpyran-2-one

4-hydroxy-3-[C-[2-(7-methoxy-5-methylsulfanylcyclohepta-1,4,6-trien-1-yl)-2-propylsulfanylethyl]-N-methylcarbonimidoyl]-6-methylpyran-2-one (PubChem CID 142092748) has the molecular formula C22H29NO4S2 and a molecular weight of 435.61 g/mol. Its IUPAC name is 4-hydroxy-3-[C-[2-(7-methoxy-5-methylsulfanylcyclohepta-1,4,6-trien-1-yl)-2-propylsulfanylethyl]-N-methylcarbonimidoyl]-6-methylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[C-[2-(7-methoxy-5-methylsulfanylcyclohepta-1,4,6-trien-1-yl)-2-propylsulfanylethyl]-N-methylcarbonimidoyl]-6-methylpyran-2-one
PubChem CID142092748
Molecular FormulaC22H29NO4S2
Molecular Weight435.61 g/mol
Exact Mass435.15
IUPAC Name4-hydroxy-3-[C-[2-(7-methoxy-5-methylsulfanylcyclohepta-1,4,6-trien-1-yl)-2-propylsulfanylethyl]-N-methylcarbonimidoyl]-6-methylpyran-2-one
SMILESCCCSC(C/C(=N/C)c1c(O)cc(C)oc1=O)C1=CCC=C(SC)C=C1OC
InChIInChI=1S/C22H29NO4S2/c1-6-10-29-20(16-9-7-8-15(28-5)12-19(16)26-4)13-17(23-3)21-18(24)11-14(2)27-22(21)25/h8-9,11-12,20,24H,6-7,10,13H2,1-5H3/b23-17-
InChIKeyYDKRFNUZNXJMIC-QJOMJCCJSA-N
XLogP5.08
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-Hydroxy-6-methyl-3-(7-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one
CID 135855056
4-Hydroxy-6-methyl-3-(2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one
CID 142092735

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[C-[2-(7-methoxy-5-methylsulfanylcyclohepta-1,4,6-trien-1-yl)-2-propylsulfanylethyl]-N-methylcarbonimidoyl]-6-methylpyran-2-one?
The IUPAC name of 4-hydroxy-3-[C-[2-(7-methoxy-5-methylsulfanylcyclohepta-1,4,6-trien-1-yl)-2-propylsulfanylethyl]-N-methylcarbonimidoyl]-6-methylpyran-2-one (CID 142092748) is 4-hydroxy-3-[C-[2-(7-methoxy-5-methylsulfanylcyclohepta-1,4,6-trien-1-yl)-2-propylsulfanylethyl]-N-methylcarbonimidoyl]-6-methylpyran-2-one.
What is the SMILES notation for 4-hydroxy-3-[C-[2-(7-methoxy-5-methylsulfanylcyclohepta-1,4,6-trien-1-yl)-2-propylsulfanylethyl]-N-methylcarbonimidoyl]-6-methylpyran-2-one?
The canonical SMILES for 4-hydroxy-3-[C-[2-(7-methoxy-5-methylsulfanylcyclohepta-1,4,6-trien-1-yl)-2-propylsulfanylethyl]-N-methylcarbonimidoyl]-6-methylpyran-2-one is CCCSC(C/C(=N/C)c1c(O)cc(C)oc1=O)C1=CCC=C(SC)C=C1OC.
What is the InChIKey of 4-hydroxy-3-[C-[2-(7-methoxy-5-methylsulfanylcyclohepta-1,4,6-trien-1-yl)-2-propylsulfanylethyl]-N-methylcarbonimidoyl]-6-methylpyran-2-one?
The InChIKey is YDKRFNUZNXJMIC-QJOMJCCJSA-N. The full InChI is InChI=1S/C22H29NO4S2/c1-6-10-29-20(16-9-7-8-15(28-5)12-19(16)26-4)13-17(23-3)21-18(24)11-14(2)27-22(21)25/h8-9,11-12,20,24H,6-7,10,13H2,1-5H3/b23-17-.
What are the key properties of 4-hydroxy-3-[C-[2-(7-methoxy-5-methylsulfanylcyclohepta-1,4,6-trien-1-yl)-2-propylsulfanylethyl]-N-methylcarbonimidoyl]-6-methylpyran-2-one?
4-hydroxy-3-[C-[2-(7-methoxy-5-methylsulfanylcyclohepta-1,4,6-trien-1-yl)-2-propylsulfanylethyl]-N-methylcarbonimidoyl]-6-methylpyran-2-one has a molecular weight of 435.61 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[C-[2-(7-methoxy-5-methylsulfanylcyclohepta-1,4,6-trien-1-yl)-2-propylsulfanylethyl]-N-methylcarbonimidoyl]-6-methylpyran-2-one is sourced from PubChem (CID 142092748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).