[(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(methylamino)-5-nitrobenzoate

C20H16N4O5S2 — CID 40939321

IUPAC[(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(methylamino)-5-nitrobenzoate
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)O[C@H](C)c1nc2scc(-c3cccs3)c2c(=O)[nH]1
InChIInChI=1S/C20H16N4O5S2/c1-10(29-20(26)12-8-11(24(27)28)5-6-14(12)21-2)17-22-18(25)16-13(9-31-19(16)23-17)15-4-3-7-30-15/h3-10,21H,1-2H3,(H,22,23,25)/t10-/m1/s1
InChIKeyDKWLHBUAJBPVTK-SNVBAGLBSA-N
MW456.51 g/mol
LogP4.58
Rot. Bonds6

About [(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(methylamino)-5-nitrobenzoate

[(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(methylamino)-5-nitrobenzoate (PubChem CID 40939321) has the molecular formula C20H16N4O5S2 and a molecular weight of 456.51 g/mol. Its IUPAC name is [(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(methylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(methylamino)-5-nitrobenzoate
PubChem CID40939321
Molecular FormulaC20H16N4O5S2
Molecular Weight456.51 g/mol
Exact Mass456.06
IUPAC Name[(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(methylamino)-5-nitrobenzoate
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)O[C@H](C)c1nc2scc(-c3cccs3)c2c(=O)[nH]1
InChIInChI=1S/C20H16N4O5S2/c1-10(29-20(26)12-8-11(24(27)28)5-6-14(12)21-2)17-22-18(25)16-13(9-31-19(16)23-17)15-4-3-7-30-15/h3-10,21H,1-2H3,(H,22,23,25)/t10-/m1/s1
InChIKeyDKWLHBUAJBPVTK-SNVBAGLBSA-N
XLogP4.58
TPSA127.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 54.58
H-Bond Donors ≤ 52
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

[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2,4-dimethylbenzoate
CID 7956630
[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-hydroxy-4-methylbenzoate
CID 7163860
[(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-methylbenzoate
CID 7956711
[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluorobenzoate
CID 7766065
1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-(thiophen-2-ylsulfonylamino)benzoate
CID 3926184
[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-but-2-enoate
CID 7932753
[(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] butanoate
CID 7766157
[(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-but-2-enoate
CID 7932754
[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] cyclopentanecarboxylate
CID 7932821
[(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-3-phenylprop-2-enoate
CID 7766623
[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-3-phenylprop-2-enoate
CID 7766621
[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-phenoxyacetate
CID 7932741

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(methylamino)-5-nitrobenzoate?
The IUPAC name of [(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(methylamino)-5-nitrobenzoate (CID 40939321) is [(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(methylamino)-5-nitrobenzoate.
What is the SMILES notation for [(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(methylamino)-5-nitrobenzoate?
The canonical SMILES for [(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(methylamino)-5-nitrobenzoate is CNc1ccc([N+](=O)[O-])cc1C(=O)O[C@H](C)c1nc2scc(-c3cccs3)c2c(=O)[nH]1.
What is the InChIKey of [(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(methylamino)-5-nitrobenzoate?
The InChIKey is DKWLHBUAJBPVTK-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H16N4O5S2/c1-10(29-20(26)12-8-11(24(27)28)5-6-14(12)21-2)17-22-18(25)16-13(9-31-19(16)23-17)15-4-3-7-30-15/h3-10,21H,1-2H3,(H,22,23,25)/t10-/m1/s1.
What are the key properties of [(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(methylamino)-5-nitrobenzoate?
[(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(methylamino)-5-nitrobenzoate has a molecular weight of 456.51 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(methylamino)-5-nitrobenzoate is sourced from PubChem (CID 40939321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).