4,6-dioxo-2-thiophen-2-yl-11H-pyrimido[2,1-b]quinazoline-3-carbonitrile

C16H8N4O2S — CID 132548840

IUPAC4,6-dioxo-2-thiophen-2-yl-11H-pyrimido[2,1-b]quinazoline-3-carbonitrile
SMILESN#Cc1c(-c2cccs2)nc2[nH]c3ccccc3c(=O)n2c1=O
InChIInChI=1S/C16H8N4O2S/c17-8-10-13(12-6-3-7-23-12)19-16-18-11-5-2-1-4-9(11)14(21)20(16)15(10)22/h1-7H,(H,18,19)
InChIKeyAJAQHWZJZUDUMK-UHFFFAOYSA-N
MW320.33 g/mol
LogP2.14
Rot. Bonds1

About 4,6-dioxo-2-thiophen-2-yl-11H-pyrimido[2,1-b]quinazoline-3-carbonitrile

4,6-dioxo-2-thiophen-2-yl-11H-pyrimido[2,1-b]quinazoline-3-carbonitrile (PubChem CID 132548840) has the molecular formula C16H8N4O2S and a molecular weight of 320.33 g/mol. Its IUPAC name is 4,6-dioxo-2-thiophen-2-yl-11H-pyrimido[2,1-b]quinazoline-3-carbonitrile.

Molecular Properties

Compound Name4,6-dioxo-2-thiophen-2-yl-11H-pyrimido[2,1-b]quinazoline-3-carbonitrile
PubChem CID132548840
Molecular FormulaC16H8N4O2S
Molecular Weight320.33 g/mol
Exact Mass320.04
IUPAC Name4,6-dioxo-2-thiophen-2-yl-11H-pyrimido[2,1-b]quinazoline-3-carbonitrile
SMILESN#Cc1c(-c2cccs2)nc2[nH]c3ccccc3c(=O)n2c1=O
InChIInChI=1S/C16H8N4O2S/c17-8-10-13(12-6-3-7-23-12)19-16-18-11-5-2-1-4-9(11)14(21)20(16)15(10)22/h1-7H,(H,18,19)
InChIKeyAJAQHWZJZUDUMK-UHFFFAOYSA-N
XLogP2.14
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4,6-dioxo-2-thiophen-2-yl-11H-pyrimido[2,1-b]quinazoline-3-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

9-methyl-4-oxo-2-thiophen-2-ylpyrido[1,2-a]pyrimidine-3-carbonitrile
CID 132511398
6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
CID 175816359
3-methyl-10H-imidazo[2,1-b]quinazolin-5-one
CID 10703152
1,6-dimethyl-2-oxo-4-thiophen-2-ylpyridine-3-carbonitrile
CID 82081814
2-[(4-methoxyphenyl)methylamino]-1-methyl-6-oxo-4-thiophen-2-ylpyrimidine-5-carbonitrile
CID 2727385
2-(5-amino-4-cyano-3-methylsulfanylpyrazol-1-yl)-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
CID 155812541
2-methyl-4-thiophen-2-ylphthalazin-1-one
CID 17487388
2-(thiophen-2-ylamino)-1H-indole-3-carbonitrile
CID 115146330
2-phenyl-4-thiophen-2-ylphthalazin-1-one
CID 4053882
2-(3-methylthiophen-2-yl)-1H-indole-3-carbonitrile
CID 172702505
6-oxo-4-thiophen-2-yl-2-[4-(1H-1,2,4-triazol-5-yl)anilino]-1H-pyrimidine-5-carbonitrile
CID 163735898
methyl 1-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 10590918

Frequently Asked Questions

What is the IUPAC name of 4,6-dioxo-2-thiophen-2-yl-11H-pyrimido[2,1-b]quinazoline-3-carbonitrile?
The IUPAC name of 4,6-dioxo-2-thiophen-2-yl-11H-pyrimido[2,1-b]quinazoline-3-carbonitrile (CID 132548840) is 4,6-dioxo-2-thiophen-2-yl-11H-pyrimido[2,1-b]quinazoline-3-carbonitrile.
What is the SMILES notation for 4,6-dioxo-2-thiophen-2-yl-11H-pyrimido[2,1-b]quinazoline-3-carbonitrile?
The canonical SMILES for 4,6-dioxo-2-thiophen-2-yl-11H-pyrimido[2,1-b]quinazoline-3-carbonitrile is N#Cc1c(-c2cccs2)nc2[nH]c3ccccc3c(=O)n2c1=O.
What is the InChIKey of 4,6-dioxo-2-thiophen-2-yl-11H-pyrimido[2,1-b]quinazoline-3-carbonitrile?
The InChIKey is AJAQHWZJZUDUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8N4O2S/c17-8-10-13(12-6-3-7-23-12)19-16-18-11-5-2-1-4-9(11)14(21)20(16)15(10)22/h1-7H,(H,18,19).
What are the key properties of 4,6-dioxo-2-thiophen-2-yl-11H-pyrimido[2,1-b]quinazoline-3-carbonitrile?
4,6-dioxo-2-thiophen-2-yl-11H-pyrimido[2,1-b]quinazoline-3-carbonitrile has a molecular weight of 320.33 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dioxo-2-thiophen-2-yl-11H-pyrimido[2,1-b]quinazoline-3-carbonitrile is sourced from PubChem (CID 132548840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).