methyl 2-[(1-cyclohexyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate

C23H26N4O4S — CID 5160484

IUPACmethyl 2-[(1-cyclohexyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)/N=C/c1c(O)n(C2CCCCC2)c(=S)[nH]c1=O
InChIInChI=1S/C23H26N4O4S/c1-31-22(30)19(11-14-12-24-18-10-6-5-9-16(14)18)25-13-17-20(28)26-23(32)27(21(17)29)15-7-3-2-4-8-15/h5-6,9-10,12-13,15,19,24,29H,2-4,7-8,11H2,1H3,(H,26,28,32)/b25-13+
InChIKeyIQTDQWJIOUSMJR-DHRITJCHSA-N
MW454.55 g/mol
LogP3.80
Rot. Bonds6

About methyl 2-[(1-cyclohexyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate

methyl 2-[(1-cyclohexyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate (PubChem CID 5160484) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is methyl 2-[(1-cyclohexyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[(1-cyclohexyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate
PubChem CID5160484
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Namemethyl 2-[(1-cyclohexyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)/N=C/c1c(O)n(C2CCCCC2)c(=S)[nH]c1=O
InChIInChI=1S/C23H26N4O4S/c1-31-22(30)19(11-14-12-24-18-10-6-5-9-16(14)18)25-13-17-20(28)26-23(32)27(21(17)29)15-7-3-2-4-8-15/h5-6,9-10,12-13,15,19,24,29H,2-4,7-8,11H2,1H3,(H,26,28,32)/b25-13+
InChIKeyIQTDQWJIOUSMJR-DHRITJCHSA-N
XLogP3.80
TPSA112.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 5113635
methyl 2-[[6-hydroxy-1-(4-iodophenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 135651387
methyl 2-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 3524524
methyl 2-[(4-hydroxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 135505777
(2R)-2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoic acid
CID 135957728
(2S)-2-[[6-hydroxy-1-(3-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoic acid
CID 135937391
methyl 2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 4049911
methyl (2S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 136720721
1-(3,4-dimethylphenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 4555692
methyl 2-[1-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)propylideneamino]-3-(1H-indol-3-yl)propanoate
CID 3648627
methyl 2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 582634
methyl (2S)-2-[1-[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]ethylideneamino]-3-(1H-indol-3-yl)propanoate
CID 135912337

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-cyclohexyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl 2-[(1-cyclohexyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate (CID 5160484) is methyl 2-[(1-cyclohexyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl 2-[(1-cyclohexyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl 2-[(1-cyclohexyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate is COC(=O)C(Cc1c[nH]c2ccccc12)/N=C/c1c(O)n(C2CCCCC2)c(=S)[nH]c1=O.
What is the InChIKey of methyl 2-[(1-cyclohexyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is IQTDQWJIOUSMJR-DHRITJCHSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-31-22(30)19(11-14-12-24-18-10-6-5-9-16(14)18)25-13-17-20(28)26-23(32)27(21(17)29)15-7-3-2-4-8-15/h5-6,9-10,12-13,15,19,24,29H,2-4,7-8,11H2,1H3,(H,26,28,32)/b25-13+.
What are the key properties of methyl 2-[(1-cyclohexyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate?
methyl 2-[(1-cyclohexyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 454.55 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-cyclohexyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 5160484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).