(2R)-2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoic acid

C16H14N4O4S — CID 135957728

IUPAC(2R)-2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)[C@@H](Cc1c[nH]c2ccccc12)/N=C/c1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C16H14N4O4S/c21-13-10(14(22)20-16(25)19-13)7-18-12(15(23)24)5-8-6-17-11-4-2-1-3-9(8)11/h1-4,6-7,12,17H,5H2,(H,23,24)(H3,19,20,21,22,25)/b18-7+/t12-/m1/s1
InChIKeyAVWHMLMTKQSDOY-CIPPFVMLSA-N
MW358.38 g/mol
LogP1.73
Rot. Bonds5

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

(2R)-2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 135957728) has the molecular formula C16H14N4O4S and a molecular weight of 358.38 g/mol. Its IUPAC name is (2R)-2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID135957728
Molecular FormulaC16H14N4O4S
Molecular Weight358.38 g/mol
Exact Mass358.07
IUPAC Name(2R)-2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)[C@@H](Cc1c[nH]c2ccccc12)/N=C/c1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C16H14N4O4S/c21-13-10(14(22)20-16(25)19-13)7-18-12(15(23)24)5-8-6-17-11-4-2-1-3-9(8)11/h1-4,6-7,12,17H,5H2,(H,23,24)(H3,19,20,21,22,25)/b18-7+/t12-/m1/s1
InChIKeyAVWHMLMTKQSDOY-CIPPFVMLSA-N
XLogP1.73
TPSA134.33 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 51.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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
2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(4-hydroxyphenyl)propanoic acid
CID 135652009
(2S)-3-(1H-indol-3-yl)-2-(1H-indol-3-ylmethylideneamino)propanoic acid
CID 135407769
(2S)-2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]-3-(1H-indol-3-yl)propanoic acid
CID 135531203
2-(ethylideneamino)-3-(1H-indol-3-yl)propanoic acid
CID 174322974
(2S)-2-[[6-hydroxy-1-(3-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoic acid
CID 135937391
(2S)-3-(1H-indol-3-yl)-2-thionitrosopropanoic acid
CID 87396106
(2R)-2-(2,2-dimethylpropylideneamino)-3-(1H-indol-3-yl)propanoic acid
CID 10355890
methyl 2-[(1-cyclohexyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 5160484
(2S)-2-diazenyl-3-(1H-indol-3-yl)propanoic acid
CID 87649532
methyl 2-[[6-hydroxy-1-(4-iodophenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 135651387
6-hydroxy-5-[[(2S)-1-(1H-indol-3-yl)butan-2-yl]iminomethyl]-1-(2-phenylethyl)pyrimidine-2,4-dione
CID 136815832

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoic acid (CID 135957728) is (2R)-2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoic acid is O=C(O)[C@@H](Cc1c[nH]c2ccccc12)/N=C/c1c(O)[nH]c(=S)[nH]c1=O.
What is the InChIKey of (2R)-2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is AVWHMLMTKQSDOY-CIPPFVMLSA-N. The full InChI is InChI=1S/C16H14N4O4S/c21-13-10(14(22)20-16(25)19-13)7-18-12(15(23)24)5-8-6-17-11-4-2-1-3-9(8)11/h1-4,6-7,12,17H,5H2,(H,23,24)(H3,19,20,21,22,25)/b18-7+/t12-/m1/s1.
What are the key properties of (2R)-2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoic acid?
(2R)-2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 358.38 g/mol, XLogP of 1.73, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 135957728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).