(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate

C22H24N4O5S — CID 5063823

IUPAC(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
SMILESCc1sc2nc(COC(=O)c3ccc(N4CCCC(C)C4)c([N+](=O)[O-])c3)[nH]c(=O)c2c1C
InChIInChI=1S/C22H24N4O5S/c1-12-5-4-8-25(10-12)16-7-6-15(9-17(16)26(29)30)22(28)31-11-18-23-20(27)19-13(2)14(3)32-21(19)24-18/h6-7,9,12H,4-5,8,10-11H2,1-3H3,(H,23,24,27)
InChIKeyZDUYNBHHQXJOBI-UHFFFAOYSA-N
MW456.52 g/mol
LogP4.10
Rot. Bonds5

About (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate

(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate (PubChem CID 5063823) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate.

Molecular Properties

Compound Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
PubChem CID5063823
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
SMILESCc1sc2nc(COC(=O)c3ccc(N4CCCC(C)C4)c([N+](=O)[O-])c3)[nH]c(=O)c2c1C
InChIInChI=1S/C22H24N4O5S/c1-12-5-4-8-25(10-12)16-7-6-15(9-17(16)26(29)30)22(28)31-11-18-23-20(27)19-13(2)14(3)32-21(19)24-18/h6-7,9,12H,4-5,8,10-11H2,1-3H3,(H,23,24,27)
InChIKeyZDUYNBHHQXJOBI-UHFFFAOYSA-N
XLogP4.10
TPSA118.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.10
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'}

Analyze (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate 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 (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate?
The IUPAC name of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate (CID 5063823) is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate.
What is the SMILES notation for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate?
The canonical SMILES for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate is Cc1sc2nc(COC(=O)c3ccc(N4CCCC(C)C4)c([N+](=O)[O-])c3)[nH]c(=O)c2c1C.
What is the InChIKey of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate?
The InChIKey is ZDUYNBHHQXJOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-12-5-4-8-25(10-12)16-7-6-15(9-17(16)26(29)30)22(28)31-11-18-23-20(27)19-13(2)14(3)32-21(19)24-18/h6-7,9,12H,4-5,8,10-11H2,1-3H3,(H,23,24,27).
What are the key properties of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate?
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate has a molecular weight of 456.52 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate is sourced from PubChem (CID 5063823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).