N-cyano-N-[9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide;N-cyano-N-[9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide

C66H92N4O6S2 — CID 162052502

IUPACN-cyano-N-[9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide;N-cyano-N-[9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide
SMILESCCCCCC(=O)N(C#N)CCCCCCCCCC1c2ccc(O)cc2SCC1(C)c1ccc(O)cc1.CCCCCC(=O)N(C#N)CCCCCCCCCC1c2ccc(OC)cc2SCC1(C)c1ccc(OC)cc1
InChIInChI=1S/C34H48N2O3S.C32H44N2O3S/c1-5-6-12-16-33(37)36(26-35)23-14-11-9-7-8-10-13-15-31-30-22-21-29(39-4)24-32(30)40-25-34(31,2)27-17-19-28(38-3)20-18-27;1-3-4-10-14-31(37)34(24-33)21-12-9-7-5-6-8-11-13-29-28-20-19-27(36)22-30(28)38-23-32(29,2)25-15-17-26(35)18-16-25/h17-22,24,31H,5-16,23,25H2,1-4H3;15-20,22,29,35-36H,3-14,21,23H2,1-2H3
InChIKeyYYSPJOXRPVLCDA-UHFFFAOYSA-N
MW1101.62 g/mol
LogP17.12
Rot. Bonds32

About N-cyano-N-[9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide;N-cyano-N-[9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide

N-cyano-N-[9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide;N-cyano-N-[9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide (PubChem CID 162052502) has the molecular formula C66H92N4O6S2 and a molecular weight of 1101.62 g/mol. Its IUPAC name is N-cyano-N-[9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide;N-cyano-N-[9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide.

Molecular Properties

Compound NameN-cyano-N-[9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide;N-cyano-N-[9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide
PubChem CID162052502
Molecular FormulaC66H92N4O6S2
Molecular Weight1101.62 g/mol
Exact Mass1100.65
IUPAC NameN-cyano-N-[9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide;N-cyano-N-[9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide
SMILESCCCCCC(=O)N(C#N)CCCCCCCCCC1c2ccc(O)cc2SCC1(C)c1ccc(O)cc1.CCCCCC(=O)N(C#N)CCCCCCCCCC1c2ccc(OC)cc2SCC1(C)c1ccc(OC)cc1
InChIInChI=1S/C34H48N2O3S.C32H44N2O3S/c1-5-6-12-16-33(37)36(26-35)23-14-11-9-7-8-10-13-15-31-30-22-21-29(39-4)24-32(30)40-25-34(31,2)27-17-19-28(38-3)20-18-27;1-3-4-10-14-31(37)34(24-33)21-12-9-7-5-6-8-11-13-29-28-20-19-27(36)22-30(28)38-23-32(29,2)25-15-17-26(35)18-16-25/h17-22,24,31H,5-16,23,25H2,1-4H3;15-20,22,29,35-36H,3-14,21,23H2,1-2H3
InChIKeyYYSPJOXRPVLCDA-UHFFFAOYSA-N
XLogP17.12
TPSA147.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds32
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001101.62
LogP ≤ 517.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Analyze N-cyano-N-[9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide;N-cyano-N-[9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide with MolForge

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Related Compounds

N-cyano-N-[9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylcyanamide
CID 159184817
10-[(4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]decanoic acid
CID 58666030
(3S,4S)-4-(8-iodooctyl)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromene
CID 12043784
10-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]dec-4-enoic acid
CID 74060754
4-(9-iodononyl)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromene;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylcyanamide
CID 158462633
10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-propyldecanoic acid
CID 23537847
ethyl 10-[(3R,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoate
CID 12043771
2-ethyl-10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)decanoic acid
CID 22033124
4-[9-[3-(dimethylamino)propylsulfinyl]nonyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-7-ol
CID 22033091
8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)octanoic acid
CID 22033034
11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(6,6,7,7,7-pentafluoroheptyl)undecanoic acid
CID 59055399
10-[(3R,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid
CID 12043772

Frequently Asked Questions

What is the IUPAC name of N-cyano-N-[9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide;N-cyano-N-[9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide?
The IUPAC name of N-cyano-N-[9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide;N-cyano-N-[9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide (CID 162052502) is N-cyano-N-[9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide;N-cyano-N-[9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide.
What is the SMILES notation for N-cyano-N-[9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide;N-cyano-N-[9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide?
The canonical SMILES for N-cyano-N-[9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide;N-cyano-N-[9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide is CCCCCC(=O)N(C#N)CCCCCCCCCC1c2ccc(O)cc2SCC1(C)c1ccc(O)cc1.CCCCCC(=O)N(C#N)CCCCCCCCCC1c2ccc(OC)cc2SCC1(C)c1ccc(OC)cc1.
What is the InChIKey of N-cyano-N-[9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide;N-cyano-N-[9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide?
The InChIKey is YYSPJOXRPVLCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N2O3S.C32H44N2O3S/c1-5-6-12-16-33(37)36(26-35)23-14-11-9-7-8-10-13-15-31-30-22-21-29(39-4)24-32(30)40-25-34(31,2)27-17-19-28(38-3)20-18-27;1-3-4-10-14-31(37)34(24-33)21-12-9-7-5-6-8-11-13-29-28-20-19-27(36)22-30(28)38-23-32(29,2)25-15-17-26(35)18-16-25/h17-22,24,31H,5-16,23,25H2,1-4H3;15-20,22,29,35-36H,3-14,21,23H2,1-2H3.
What are the key properties of N-cyano-N-[9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide;N-cyano-N-[9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide?
N-cyano-N-[9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide;N-cyano-N-[9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide has a molecular weight of 1101.62 g/mol, XLogP of 17.12, 32 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-N-[9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide;N-cyano-N-[9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonyl]hexanamide is sourced from PubChem (CID 162052502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).