2-[[3-ethoxy-4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]methylidene]propanedinitrile

C20H17N5O3S — CID 46258224

IUPAC2-[[3-ethoxy-4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]methylidene]propanedinitrile
SMILESCCOc1cc(C=C(C#N)C#N)ccc1OCc1cc(=O)n2nc(CC)sc2n1
InChIInChI=1S/C20H17N5O3S/c1-3-18-24-25-19(26)9-15(23-20(25)29-18)12-28-16-6-5-13(7-14(10-21)11-22)8-17(16)27-4-2/h5-9H,3-4,12H2,1-2H3
InChIKeyILIMSDBMMNIDBC-UHFFFAOYSA-N
MW407.46 g/mol
LogP3.12
Rot. Bonds7

About 2-[[3-ethoxy-4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]methylidene]propanedinitrile

2-[[3-ethoxy-4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]methylidene]propanedinitrile (PubChem CID 46258224) has the molecular formula C20H17N5O3S and a molecular weight of 407.46 g/mol. Its IUPAC name is 2-[[3-ethoxy-4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-ethoxy-4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]methylidene]propanedinitrile
PubChem CID46258224
Molecular FormulaC20H17N5O3S
Molecular Weight407.46 g/mol
Exact Mass407.11
IUPAC Name2-[[3-ethoxy-4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]methylidene]propanedinitrile
SMILESCCOc1cc(C=C(C#N)C#N)ccc1OCc1cc(=O)n2nc(CC)sc2n1
InChIInChI=1S/C20H17N5O3S/c1-3-18-24-25-19(26)9-15(23-20(25)29-18)12-28-16-6-5-13(7-14(10-21)11-22)8-17(16)27-4-2/h5-9H,3-4,12H2,1-2H3
InChIKeyILIMSDBMMNIDBC-UHFFFAOYSA-N
XLogP3.12
TPSA113.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[[4-(2,2-dicyanoethenyl)-2-ethoxyphenoxy]methoxy]-3-ethoxyphenyl]methylidene]propanedinitrile
CID 50884372
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethoxybenzoate
CID 8005023
7-[[2-ethoxy-4-[(Z)-(5-imino-3-methyl-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenoxy]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46258195
(E)-2-(1H-benzimidazol-2-yl)-3-[3-chloro-4-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]prop-2-enenitrile
CID 46258161
2-[4-(2,2-dicyanoethenyl)-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 2688413
(Z)-2-cyano-3-[4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 170910198
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7631083
2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedinitrile
CID 23860977
N-[3-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]acetamide
CID 20874240
[4-(2,2-dicyanoethenyl)-2-ethoxyphenyl] 4-methylbenzoate
CID 23798572
(6E)-2-cyclopropyl-6-[[4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46258218
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylbenzoate
CID 8005030

Frequently Asked Questions

What is the IUPAC name of 2-[[3-ethoxy-4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-ethoxy-4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]methylidene]propanedinitrile (CID 46258224) is 2-[[3-ethoxy-4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-ethoxy-4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-ethoxy-4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]methylidene]propanedinitrile is CCOc1cc(C=C(C#N)C#N)ccc1OCc1cc(=O)n2nc(CC)sc2n1.
What is the InChIKey of 2-[[3-ethoxy-4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]methylidene]propanedinitrile?
The InChIKey is ILIMSDBMMNIDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S/c1-3-18-24-25-19(26)9-15(23-20(25)29-18)12-28-16-6-5-13(7-14(10-21)11-22)8-17(16)27-4-2/h5-9H,3-4,12H2,1-2H3.
What are the key properties of 2-[[3-ethoxy-4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]methylidene]propanedinitrile?
2-[[3-ethoxy-4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]methylidene]propanedinitrile has a molecular weight of 407.46 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-ethoxy-4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 46258224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).