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

C20H20N4O6S — CID 5024017

IUPAC(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate
SMILESCc1sc2nc(COC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)[nH]c(=O)c2c1C
InChIInChI=1S/C20H20N4O6S/c1-11-12(2)31-19-17(11)18(25)21-16(22-19)10-30-20(26)13-3-4-14(15(9-13)24(27)28)23-5-7-29-8-6-23/h3-4,9H,5-8,10H2,1-2H3,(H,21,22,25)
InChIKeyXJOVAMLJCXRZES-UHFFFAOYSA-N
MW444.47 g/mol
LogP2.70
Rot. Bonds5

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

(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate (PubChem CID 5024017) has the molecular formula C20H20N4O6S and a molecular weight of 444.47 g/mol. Its IUPAC name is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate.

Molecular Properties

Compound Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate
PubChem CID5024017
Molecular FormulaC20H20N4O6S
Molecular Weight444.47 g/mol
Exact Mass444.11
IUPAC Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate
SMILESCc1sc2nc(COC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)[nH]c(=O)c2c1C
InChIInChI=1S/C20H20N4O6S/c1-11-12(2)31-19-17(11)18(25)21-16(22-19)10-30-20(26)13-3-4-14(15(9-13)24(27)28)23-5-7-29-8-6-23/h3-4,9H,5-8,10H2,1-2H3,(H,21,22,25)
InChIKeyXJOVAMLJCXRZES-UHFFFAOYSA-N
XLogP2.70
TPSA127.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Related Compounds

(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 16571543
(2,6-dichlorophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 7890013
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 5001156
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate
CID 135729865
(7-methoxy-2-oxochromen-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 3651225
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-ethoxy-4-propoxybenzoate
CID 16571358
(3-nitrophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 3948921
(2-anilino-1,3-thiazol-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 23734568
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 4791635
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 3267336
2-[[4-(4-acetyl-2-nitrophenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26453643
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 42982960

Frequently Asked Questions

What is the IUPAC name of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate?
The IUPAC name of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate (CID 5024017) is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate.
What is the SMILES notation for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate?
The canonical SMILES for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate is Cc1sc2nc(COC(=O)c3ccc(N4CCOCC4)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-morpholin-4-yl-3-nitrobenzoate?
The InChIKey is XJOVAMLJCXRZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6S/c1-11-12(2)31-19-17(11)18(25)21-16(22-19)10-30-20(26)13-3-4-14(15(9-13)24(27)28)23-5-7-29-8-6-23/h3-4,9H,5-8,10H2,1-2H3,(H,21,22,25).
What are the key properties of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate?
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate has a molecular weight of 444.47 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 9 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-morpholin-4-yl-3-nitrobenzoate is sourced from PubChem (CID 5024017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).