(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1-methyl-4-nitropyrrole-2-carboxylate

C14H13N5O5S — CID 24531406

IUPAC(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1-methyl-4-nitropyrrole-2-carboxylate
SMILESCCc1nn2c(=O)cc(COC(=O)c3cc([N+](=O)[O-])cn3C)nc2s1
InChIInChI=1S/C14H13N5O5S/c1-3-11-16-18-12(20)4-8(15-14(18)25-11)7-24-13(21)10-5-9(19(22)23)6-17(10)2/h4-6H,3,7H2,1-2H3
InChIKeyRLXBJYLGEZNOEG-UHFFFAOYSA-N
MW363.36 g/mol
LogP1.32
Rot. Bonds5

About (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1-methyl-4-nitropyrrole-2-carboxylate

(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1-methyl-4-nitropyrrole-2-carboxylate (PubChem CID 24531406) has the molecular formula C14H13N5O5S and a molecular weight of 363.36 g/mol. Its IUPAC name is (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1-methyl-4-nitropyrrole-2-carboxylate.

Molecular Properties

Compound Name(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1-methyl-4-nitropyrrole-2-carboxylate
PubChem CID24531406
Molecular FormulaC14H13N5O5S
Molecular Weight363.36 g/mol
Exact Mass363.06
IUPAC Name(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1-methyl-4-nitropyrrole-2-carboxylate
SMILESCCc1nn2c(=O)cc(COC(=O)c3cc([N+](=O)[O-])cn3C)nc2s1
InChIInChI=1S/C14H13N5O5S/c1-3-11-16-18-12(20)4-8(15-14(18)25-11)7-24-13(21)10-5-9(19(22)23)6-17(10)2/h4-6H,3,7H2,1-2H3
InChIKeyRLXBJYLGEZNOEG-UHFFFAOYSA-N
XLogP1.32
TPSA121.63 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylbenzoate
CID 8005030
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2,4-dihydroxybenzoate
CID 7614157
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-propan-2-ylbenzoate
CID 7614754
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethoxybenzoate
CID 8005023
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-pyrrol-1-ylbenzoate
CID 7632649
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7614616
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1-hydroxynaphthalene-2-carboxylate
CID 7631671
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1H-indole-2-carboxylate
CID 7631664
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7631188
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-benzylbenzoate
CID 7631073
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 46613921
(3-bromophenyl)methyl 1-methyl-4-nitropyrrole-2-carboxylate
CID 18102995

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1-methyl-4-nitropyrrole-2-carboxylate?
The IUPAC name of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1-methyl-4-nitropyrrole-2-carboxylate (CID 24531406) is (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1-methyl-4-nitropyrrole-2-carboxylate.
What is the SMILES notation for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1-methyl-4-nitropyrrole-2-carboxylate?
The canonical SMILES for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1-methyl-4-nitropyrrole-2-carboxylate is CCc1nn2c(=O)cc(COC(=O)c3cc([N+](=O)[O-])cn3C)nc2s1.
What is the InChIKey of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1-methyl-4-nitropyrrole-2-carboxylate?
The InChIKey is RLXBJYLGEZNOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O5S/c1-3-11-16-18-12(20)4-8(15-14(18)25-11)7-24-13(21)10-5-9(19(22)23)6-17(10)2/h4-6H,3,7H2,1-2H3.
What are the key properties of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1-methyl-4-nitropyrrole-2-carboxylate?
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1-methyl-4-nitropyrrole-2-carboxylate has a molecular weight of 363.36 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1-methyl-4-nitropyrrole-2-carboxylate is sourced from PubChem (CID 24531406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).