[5-hydroxy-6-[(2-oxo-3-phenyl-4a,8a-dihydrothiochromen-7-yl)oxy]hexyl] prop-2-enimidate

C24H27NO4S — CID 163549740

IUPAC[5-hydroxy-6-[(2-oxo-3-phenyl-4a,8a-dihydrothiochromen-7-yl)oxy]hexyl] prop-2-enimidate
SMILES[H]/N=C(\C=C)OCCCCC(O)COC1=CC2SC(=O)C(c3ccccc3)=CC2C=C1
InChIInChI=1S/C24H27NO4S/c1-2-23(25)28-13-7-6-10-19(26)16-29-20-12-11-18-14-21(17-8-4-3-5-9-17)24(27)30-22(18)15-20/h2-5,8-9,11-12,14-15,18-19,22,25-26H,1,6-7,10,13,16H2/b25-23+
InChIKeyFIBIVMPNEUIHBJ-WJTDDFOZSA-N
MW425.55 g/mol
LogP4.51
Rot. Bonds10

About [5-hydroxy-6-[(2-oxo-3-phenyl-4a,8a-dihydrothiochromen-7-yl)oxy]hexyl] prop-2-enimidate

[5-hydroxy-6-[(2-oxo-3-phenyl-4a,8a-dihydrothiochromen-7-yl)oxy]hexyl] prop-2-enimidate (PubChem CID 163549740) has the molecular formula C24H27NO4S and a molecular weight of 425.55 g/mol. Its IUPAC name is [5-hydroxy-6-[(2-oxo-3-phenyl-4a,8a-dihydrothiochromen-7-yl)oxy]hexyl] prop-2-enimidate.

Molecular Properties

Compound Name[5-hydroxy-6-[(2-oxo-3-phenyl-4a,8a-dihydrothiochromen-7-yl)oxy]hexyl] prop-2-enimidate
PubChem CID163549740
Molecular FormulaC24H27NO4S
Molecular Weight425.55 g/mol
Exact Mass425.17
IUPAC Name[5-hydroxy-6-[(2-oxo-3-phenyl-4a,8a-dihydrothiochromen-7-yl)oxy]hexyl] prop-2-enimidate
SMILES[H]/N=C(\C=C)OCCCCC(O)COC1=CC2SC(=O)C(c3ccccc3)=CC2C=C1
InChIInChI=1S/C24H27NO4S/c1-2-23(25)28-13-7-6-10-19(26)16-29-20-12-11-18-14-21(17-8-4-3-5-9-17)24(27)30-22(18)15-20/h2-5,8-9,11-12,14-15,18-19,22,25-26H,1,6-7,10,13,16H2/b25-23+
InChIKeyFIBIVMPNEUIHBJ-WJTDDFOZSA-N
XLogP4.51
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[4,5-dihydroxy-8-(2-oxo-3-phenylchromen-7-yl)oxyoctyl] prop-2-enoate;7-(2-hydroxy-6-methyl-5-oxohept-6-enoxy)-3-phenyl-4a,8a-dihydrothiochromen-2-one;7-(2-hydroxy-5-oxohept-6-enoxy)-3-phenyl-4a,8a-dihydrochromen-2-one
CID 161442116
7-[(2-hydroxy-5-oxohept-6-enyl)amino]-3-phenyl-4a,8a-dihydrothiochromen-2-one
CID 163869971
7-(5,6-dihydroxy-10-methylundec-10-enoxy)-3-phenyl-4a,8a-dihydrochromen-2-one;7-(2-hydroxy-6-methylhept-6-enoxy)-3-[4-(5-hydroxypentoxy)phenyl]-4a,8a-dihydrochromen-2-one
CID 160544849
3-[4-(3,4-dihydroxyhexoxy)phenyl]-7-(2-hydroxy-6-methylhept-6-enoxy)-4a,8a-dihydrochromen-2-one
CID 126604927
7-(6-tert-butyl-2-hydroxy-6,8,8-trimethyl-5-oxononoxy)-3-phenyl-4a,8a-dihydrochromen-2-one
CID 145263348
7-[6-(aminomethyl)-2-hydroxy-6-methyloctoxy]-3-[4-(3,4-dihydroxyhexoxy)phenyl]-4a,8a-dihydrochromen-2-one
CID 166723667
3-(2-ethylphenyl)-7-(2-hydroxy-4-methoxybutoxy)-1-(3-hydroxypropyl)-4a,8a-dihydroquinolin-2-one
CID 155014101
[2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] 2-methylbutanoate
CID 155014091
[3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] 2-methylprop-2-enoate;[3,4-dihydroxy-6-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]hexyl] prop-2-enoate
CID 157237098
[2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] 3-methyl-4-phenyl-2-propan-2-ylbutanoate
CID 155064426
[5-hydroxy-6-(2-oxo-3-phenylchromen-7-yl)oxyhexyl] prop-2-enoate;7-hydroxy-3-phenylchromen-2-one;4-(oxiran-2-yl)butyl prop-2-enoate
CID 158810855
[3-[[3-[2-ethyl-4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]-2-hydroxypropyl] 2-methylprop-2-enoate;[2-hydroxy-3-[[3-[4-(2-hydroxyethoxy)phenyl]-2-oxo-4a,8a-dihydrochromen-7-yl]oxy]propyl] prop-2-enoate
CID 158239743

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-6-[(2-oxo-3-phenyl-4a,8a-dihydrothiochromen-7-yl)oxy]hexyl] prop-2-enimidate?
The IUPAC name of [5-hydroxy-6-[(2-oxo-3-phenyl-4a,8a-dihydrothiochromen-7-yl)oxy]hexyl] prop-2-enimidate (CID 163549740) is [5-hydroxy-6-[(2-oxo-3-phenyl-4a,8a-dihydrothiochromen-7-yl)oxy]hexyl] prop-2-enimidate.
What is the SMILES notation for [5-hydroxy-6-[(2-oxo-3-phenyl-4a,8a-dihydrothiochromen-7-yl)oxy]hexyl] prop-2-enimidate?
The canonical SMILES for [5-hydroxy-6-[(2-oxo-3-phenyl-4a,8a-dihydrothiochromen-7-yl)oxy]hexyl] prop-2-enimidate is [H]/N=C(\C=C)OCCCCC(O)COC1=CC2SC(=O)C(c3ccccc3)=CC2C=C1.
What is the InChIKey of [5-hydroxy-6-[(2-oxo-3-phenyl-4a,8a-dihydrothiochromen-7-yl)oxy]hexyl] prop-2-enimidate?
The InChIKey is FIBIVMPNEUIHBJ-WJTDDFOZSA-N. The full InChI is InChI=1S/C24H27NO4S/c1-2-23(25)28-13-7-6-10-19(26)16-29-20-12-11-18-14-21(17-8-4-3-5-9-17)24(27)30-22(18)15-20/h2-5,8-9,11-12,14-15,18-19,22,25-26H,1,6-7,10,13,16H2/b25-23+.
What are the key properties of [5-hydroxy-6-[(2-oxo-3-phenyl-4a,8a-dihydrothiochromen-7-yl)oxy]hexyl] prop-2-enimidate?
[5-hydroxy-6-[(2-oxo-3-phenyl-4a,8a-dihydrothiochromen-7-yl)oxy]hexyl] prop-2-enimidate has a molecular weight of 425.55 g/mol, XLogP of 4.51, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-6-[(2-oxo-3-phenyl-4a,8a-dihydrothiochromen-7-yl)oxy]hexyl] prop-2-enimidate is sourced from PubChem (CID 163549740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).