2-(5-nitrothiophen-2-yl)-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

C18H16N4O3S2 — CID 18866208

IUPAC2-(5-nitrothiophen-2-yl)-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCC(C)c1ccc(N2C(S)=C(C#N)C(=O)NC2c2ccc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C18H16N4O3S2/c1-10(2)11-3-5-12(6-4-11)21-16(14-7-8-15(27-14)22(24)25)20-17(23)13(9-19)18(21)26/h3-8,10,16,26H,1-2H3,(H,20,23)
InChIKeySAODJYOKIKLFHW-UHFFFAOYSA-N
MW400.49 g/mol
LogP4.08
Rot. Bonds4

About 2-(5-nitrothiophen-2-yl)-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

2-(5-nitrothiophen-2-yl)-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 18866208) has the molecular formula C18H16N4O3S2 and a molecular weight of 400.49 g/mol. Its IUPAC name is 2-(5-nitrothiophen-2-yl)-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(5-nitrothiophen-2-yl)-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
PubChem CID18866208
Molecular FormulaC18H16N4O3S2
Molecular Weight400.49 g/mol
Exact Mass400.07
IUPAC Name2-(5-nitrothiophen-2-yl)-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCC(C)c1ccc(N2C(S)=C(C#N)C(=O)NC2c2ccc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C18H16N4O3S2/c1-10(2)11-3-5-12(6-4-11)21-16(14-7-8-15(27-14)22(24)25)20-17(23)13(9-19)18(21)26/h3-8,10,16,26H,1-2H3,(H,20,23)
InChIKeySAODJYOKIKLFHW-UHFFFAOYSA-N
XLogP4.08
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-(5-nitrothiophen-2-yl)-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile 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 2-(5-nitrothiophen-2-yl)-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The IUPAC name of 2-(5-nitrothiophen-2-yl)-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (CID 18866208) is 2-(5-nitrothiophen-2-yl)-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(5-nitrothiophen-2-yl)-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for 2-(5-nitrothiophen-2-yl)-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is CC(C)c1ccc(N2C(S)=C(C#N)C(=O)NC2c2ccc([N+](=O)[O-])s2)cc1.
What is the InChIKey of 2-(5-nitrothiophen-2-yl)-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The InChIKey is SAODJYOKIKLFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S2/c1-10(2)11-3-5-12(6-4-11)21-16(14-7-8-15(27-14)22(24)25)20-17(23)13(9-19)18(21)26/h3-8,10,16,26H,1-2H3,(H,20,23).
What are the key properties of 2-(5-nitrothiophen-2-yl)-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
2-(5-nitrothiophen-2-yl)-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 400.49 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitrothiophen-2-yl)-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 18866208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).