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

C20H20N4O5S — CID 5258411

IUPAC(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESCc1sc2nc(COC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)[nH]c(=O)c2c1C
InChIInChI=1S/C20H20N4O5S/c1-11-12(2)30-19-17(11)18(25)21-16(22-19)10-29-20(26)13-5-6-14(15(9-13)24(27)28)23-7-3-4-8-23/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,21,22,25)
InChIKeyDRYIHVYWNKEEMT-UHFFFAOYSA-N
MW428.47 g/mol
LogP3.47
Rot. Bonds5

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

(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-nitro-4-pyrrolidin-1-ylbenzoate (PubChem CID 5258411) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-nitro-4-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-nitro-4-pyrrolidin-1-ylbenzoate
PubChem CID5258411
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESCc1sc2nc(COC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)[nH]c(=O)c2c1C
InChIInChI=1S/C20H20N4O5S/c1-11-12(2)30-19-17(11)18(25)21-16(22-19)10-29-20(26)13-5-6-14(15(9-13)24(27)28)23-7-3-4-8-23/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,21,22,25)
InChIKeyDRYIHVYWNKEEMT-UHFFFAOYSA-N
XLogP3.47
TPSA118.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.47
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'}

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Frequently Asked Questions

What is the IUPAC name of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-nitro-4-pyrrolidin-1-ylbenzoate?
The IUPAC name of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-nitro-4-pyrrolidin-1-ylbenzoate (CID 5258411) is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-nitro-4-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-nitro-4-pyrrolidin-1-ylbenzoate?
The canonical SMILES for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-nitro-4-pyrrolidin-1-ylbenzoate is Cc1sc2nc(COC(=O)c3ccc(N4CCCC4)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 3-nitro-4-pyrrolidin-1-ylbenzoate?
The InChIKey is DRYIHVYWNKEEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S/c1-11-12(2)30-19-17(11)18(25)21-16(22-19)10-29-20(26)13-5-6-14(15(9-13)24(27)28)23-7-3-4-8-23/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,21,22,25).
What are the key properties of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-nitro-4-pyrrolidin-1-ylbenzoate?
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-nitro-4-pyrrolidin-1-ylbenzoate has a molecular weight of 428.47 g/mol, XLogP of 3.47, 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 3-nitro-4-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 5258411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).