methyl (3E)-3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]indole-2-carboxylate

C15H11N3O4S — CID 135504413

IUPACmethyl (3E)-3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]indole-2-carboxylate
SMILESCOC(=O)C1=Nc2ccccc2/C1=C\c1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C15H11N3O4S/c1-22-14(21)11-8(7-4-2-3-5-10(7)16-11)6-9-12(19)17-15(23)18-13(9)20/h2-6H,1H3,(H3,17,18,19,20,23)/b8-6+
InChIKeyXYUCOPLAFNNUEY-SOFGYWHQSA-N
MW329.34 g/mol
LogP1.94
Rot. Bonds2

About methyl (3E)-3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]indole-2-carboxylate

methyl (3E)-3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]indole-2-carboxylate (PubChem CID 135504413) has the molecular formula C15H11N3O4S and a molecular weight of 329.34 g/mol. Its IUPAC name is methyl (3E)-3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]indole-2-carboxylate.

Molecular Properties

Compound Namemethyl (3E)-3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]indole-2-carboxylate
PubChem CID135504413
Molecular FormulaC15H11N3O4S
Molecular Weight329.34 g/mol
Exact Mass329.05
IUPAC Namemethyl (3E)-3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]indole-2-carboxylate
SMILESCOC(=O)C1=Nc2ccccc2/C1=C\c1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C15H11N3O4S/c1-22-14(21)11-8(7-4-2-3-5-10(7)16-11)6-9-12(19)17-15(23)18-13(9)20/h2-6H,1H3,(H3,17,18,19,20,23)/b8-6+
InChIKeyXYUCOPLAFNNUEY-SOFGYWHQSA-N
XLogP1.94
TPSA107.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3E)-3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]indole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (3E)-3-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]indole-2-carboxylate
CID 135571955
methyl (3E)-3-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]indole-2-carboxylate
CID 135420644
methyl (3Z)-5-fluoro-3-[(5-hydroxy-2-sulfanylidene-1,3-dihydroimidazol-4-yl)methylidene]indole-2-carboxylate
CID 166634493
methyl (3E)-3-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]indole-2-carboxylate
CID 135478081
6-hydroxy-5-[(7-methoxy-2-phenylindol-3-ylidene)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 137173610
4-[4-hydroxy-5-[(E)-(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid
CID 135653298
6-hydroxy-5-[(Z)-(2-phenylindol-3-ylidene)methyl]-1H-pyrimidine-2,4-dione
CID 135884662
4-[4-hydroxy-5-[(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
CID 135925046
6-[4-hydroxy-5-[(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
CID 135904148
6-hydroxy-5-(indol-2-ylidenemethyl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 1375920
5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2729843
ethyl (3E)-3-[[1-(4-bromophenyl)-6-hydroxy-4-oxo-3-phenyl-2-sulfanylidenepyrimidin-5-yl]methylidene]indole-2-carboxylate
CID 135420870

Frequently Asked Questions

What is the IUPAC name of methyl (3E)-3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]indole-2-carboxylate?
The IUPAC name of methyl (3E)-3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]indole-2-carboxylate (CID 135504413) is methyl (3E)-3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]indole-2-carboxylate.
What is the SMILES notation for methyl (3E)-3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]indole-2-carboxylate?
The canonical SMILES for methyl (3E)-3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]indole-2-carboxylate is COC(=O)C1=Nc2ccccc2/C1=C\c1c(O)[nH]c(=S)[nH]c1=O.
What is the InChIKey of methyl (3E)-3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]indole-2-carboxylate?
The InChIKey is XYUCOPLAFNNUEY-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H11N3O4S/c1-22-14(21)11-8(7-4-2-3-5-10(7)16-11)6-9-12(19)17-15(23)18-13(9)20/h2-6H,1H3,(H3,17,18,19,20,23)/b8-6+.
What are the key properties of methyl (3E)-3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]indole-2-carboxylate?
methyl (3E)-3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]indole-2-carboxylate has a molecular weight of 329.34 g/mol, XLogP of 1.94, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E)-3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]indole-2-carboxylate is sourced from PubChem (CID 135504413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).