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

C17H16N4O4S — CID 5113635

IUPACmethyl 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)/N=C/c1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C17H16N4O4S/c1-25-16(24)13(6-9-7-18-12-5-3-2-4-10(9)12)19-8-11-14(22)20-17(26)21-15(11)23/h2-5,7-8,13,18H,6H2,1H3,(H3,20,21,22,23,26)/b19-8+
InChIKeyWQGVNDBETHNIDN-UFWORHAWSA-N
MW372.41 g/mol
LogP1.82
Rot. Bonds5

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

methyl 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate (PubChem CID 5113635) has the molecular formula C17H16N4O4S and a molecular weight of 372.41 g/mol. Its IUPAC name is methyl 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate
PubChem CID5113635
Molecular FormulaC17H16N4O4S
Molecular Weight372.41 g/mol
Exact Mass372.09
IUPAC Namemethyl 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)/N=C/c1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C17H16N4O4S/c1-25-16(24)13(6-9-7-18-12-5-3-2-4-10(9)12)19-8-11-14(22)20-17(26)21-15(11)23/h2-5,7-8,13,18H,6H2,1H3,(H3,20,21,22,23,26)/b19-8+
InChIKeyWQGVNDBETHNIDN-UFWORHAWSA-N
XLogP1.82
TPSA123.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

(2R)-2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoic acid
CID 135957728
methyl 2-[(1-cyclohexyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 5160484
methyl 2-[[6-hydroxy-1-(4-iodophenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 135651387
methyl 2-[(4-hydroxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 135505777
methyl 2-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 3524524
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
methyl 2-[1-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)propylideneamino]-3-(1H-indol-3-yl)propanoate
CID 3648627
methyl 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-3-phenylpropanoate
CID 4830198
methyl 2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 582634
(2S)-2-[[6-hydroxy-1-(3-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoic acid
CID 135937391
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate (CID 5113635) is methyl 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate is COC(=O)C(Cc1c[nH]c2ccccc12)/N=C/c1c(O)[nH]c(=S)[nH]c1=O.
What is the InChIKey of methyl 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is WQGVNDBETHNIDN-UFWORHAWSA-N. The full InChI is InChI=1S/C17H16N4O4S/c1-25-16(24)13(6-9-7-18-12-5-3-2-4-10(9)12)19-8-11-14(22)20-17(26)21-15(11)23/h2-5,7-8,13,18H,6H2,1H3,(H3,20,21,22,23,26)/b19-8+.
What are the key properties of methyl 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate?
methyl 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 372.41 g/mol, XLogP of 1.82, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 5113635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).