(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate

C20H17N3O3S — CID 135690791

IUPAC(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCc1ccc(C)n1-c1ccc(C(=O)OCc2nc3ccsc3c(=O)[nH]2)cc1
InChIInChI=1S/C20H17N3O3S/c1-12-3-4-13(2)23(12)15-7-5-14(6-8-15)20(25)26-11-17-21-16-9-10-27-18(16)19(24)22-17/h3-10H,11H2,1-2H3,(H,21,22,24)
InChIKeyQROFUFROOUTCAT-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.75
Rot. Bonds4

About (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate

(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate (PubChem CID 135690791) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate.

Molecular Properties

Compound Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
PubChem CID135690791
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCc1ccc(C)n1-c1ccc(C(=O)OCc2nc3ccsc3c(=O)[nH]2)cc1
InChIInChI=1S/C20H17N3O3S/c1-12-3-4-13(2)23(12)15-7-5-14(6-8-15)20(25)26-11-17-21-16-9-10-27-18(16)19(24)22-17/h3-10H,11H2,1-2H3,(H,21,22,24)
InChIKeyQROFUFROOUTCAT-UHFFFAOYSA-N
XLogP3.75
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate 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 (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate (CID 135690791) is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate.
What is the SMILES notation for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The canonical SMILES for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate is Cc1ccc(C)n1-c1ccc(C(=O)OCc2nc3ccsc3c(=O)[nH]2)cc1.
What is the InChIKey of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The InChIKey is QROFUFROOUTCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-12-3-4-13(2)23(12)15-7-5-14(6-8-15)20(25)26-11-17-21-16-9-10-27-18(16)19(24)22-17/h3-10H,11H2,1-2H3,(H,21,22,24).
What are the key properties of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate?
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate has a molecular weight of 379.44 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate is sourced from PubChem (CID 135690791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).