1,3-diethyl-6-hydroxy-5-[(Z)-(5-nitroindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one

C17H16N4O4S — CID 135921198

IUPAC1,3-diethyl-6-hydroxy-5-[(Z)-(5-nitroindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
SMILESCCn1c(O)c(/C=C2\C=Nc3ccc([N+](=O)[O-])cc32)c(=O)n(CC)c1=S
InChIInChI=1S/C17H16N4O4S/c1-3-19-15(22)13(16(23)20(4-2)17(19)26)7-10-9-18-14-6-5-11(21(24)25)8-12(10)14/h5-9,22H,3-4H2,1-2H3/b10-7+
InChIKeyCOODKLWTUSIPCY-JXMROGBWSA-N
MW372.41 g/mol
LogP3.29
Rot. Bonds4

About 1,3-diethyl-6-hydroxy-5-[(Z)-(5-nitroindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one

1,3-diethyl-6-hydroxy-5-[(Z)-(5-nitroindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 135921198) has the molecular formula C17H16N4O4S and a molecular weight of 372.41 g/mol. Its IUPAC name is 1,3-diethyl-6-hydroxy-5-[(Z)-(5-nitroindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1,3-diethyl-6-hydroxy-5-[(Z)-(5-nitroindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID135921198
Molecular FormulaC17H16N4O4S
Molecular Weight372.41 g/mol
Exact Mass372.09
IUPAC Name1,3-diethyl-6-hydroxy-5-[(Z)-(5-nitroindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
SMILESCCn1c(O)c(/C=C2\C=Nc3ccc([N+](=O)[O-])cc32)c(=O)n(CC)c1=S
InChIInChI=1S/C17H16N4O4S/c1-3-19-15(22)13(16(23)20(4-2)17(19)26)7-10-9-18-14-6-5-11(21(24)25)8-12(10)14/h5-9,22H,3-4H2,1-2H3/b10-7+
InChIKeyCOODKLWTUSIPCY-JXMROGBWSA-N
XLogP3.29
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1,3-diethyl-6-hydroxy-5-[(Z)-(5-nitroindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-6-hydroxy-5-[(Z)-(5-nitroindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1,3-diethyl-6-hydroxy-5-[(Z)-(5-nitroindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one (CID 135921198) is 1,3-diethyl-6-hydroxy-5-[(Z)-(5-nitroindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1,3-diethyl-6-hydroxy-5-[(Z)-(5-nitroindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1,3-diethyl-6-hydroxy-5-[(Z)-(5-nitroindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one is CCn1c(O)c(/C=C2\C=Nc3ccc([N+](=O)[O-])cc32)c(=O)n(CC)c1=S.
What is the InChIKey of 1,3-diethyl-6-hydroxy-5-[(Z)-(5-nitroindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is COODKLWTUSIPCY-JXMROGBWSA-N. The full InChI is InChI=1S/C17H16N4O4S/c1-3-19-15(22)13(16(23)20(4-2)17(19)26)7-10-9-18-14-6-5-11(21(24)25)8-12(10)14/h5-9,22H,3-4H2,1-2H3/b10-7+.
What are the key properties of 1,3-diethyl-6-hydroxy-5-[(Z)-(5-nitroindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one?
1,3-diethyl-6-hydroxy-5-[(Z)-(5-nitroindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 372.41 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-6-hydroxy-5-[(Z)-(5-nitroindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135921198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).