ethyl 4-[[5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonyl]amino]butanoate

C24H25N7O5S — CID 137155870

IUPACethyl 4-[[5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1ccc(-c2c/c(=N\C3CC3)n3ncc(=Cc4[nH]c(=O)[nH]c4O)c3n2)s1
InChIInChI=1S/C24H25N7O5S/c1-2-36-20(32)4-3-9-25-23(34)18-8-7-17(37-18)15-11-19(27-14-5-6-14)31-21(28-15)13(12-26-31)10-16-22(33)30-24(35)29-16/h7-8,10-12,14,33H,2-6,9H2,1H3,(H,25,34)(H2,29,30,35)/b13-10?,27-19+
InChIKeyGHCFONZWAZOGHH-SMMGPAPQSA-N
MW523.58 g/mol
LogP0.86
Rot. Bonds9

About ethyl 4-[[5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonyl]amino]butanoate

ethyl 4-[[5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonyl]amino]butanoate (PubChem CID 137155870) has the molecular formula C24H25N7O5S and a molecular weight of 523.58 g/mol. Its IUPAC name is ethyl 4-[[5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonyl]amino]butanoate
PubChem CID137155870
Molecular FormulaC24H25N7O5S
Molecular Weight523.58 g/mol
Exact Mass523.16
IUPAC Nameethyl 4-[[5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1ccc(-c2c/c(=N\C3CC3)n3ncc(=Cc4[nH]c(=O)[nH]c4O)c3n2)s1
InChIInChI=1S/C24H25N7O5S/c1-2-36-20(32)4-3-9-25-23(34)18-8-7-17(37-18)15-11-19(27-14-5-6-14)31-21(28-15)13(12-26-31)10-16-22(33)30-24(35)29-16/h7-8,10-12,14,33H,2-6,9H2,1H3,(H,25,34)(H2,29,30,35)/b13-10?,27-19+
InChIKeyGHCFONZWAZOGHH-SMMGPAPQSA-N
XLogP0.86
TPSA166.83 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.58
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 4-[[5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonyl]amino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonyl]amino]butanoate?
The IUPAC name of ethyl 4-[[5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonyl]amino]butanoate (CID 137155870) is ethyl 4-[[5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonyl]amino]butanoate is CCOC(=O)CCCNC(=O)c1ccc(-c2c/c(=N\C3CC3)n3ncc(=Cc4[nH]c(=O)[nH]c4O)c3n2)s1.
What is the InChIKey of ethyl 4-[[5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonyl]amino]butanoate?
The InChIKey is GHCFONZWAZOGHH-SMMGPAPQSA-N. The full InChI is InChI=1S/C24H25N7O5S/c1-2-36-20(32)4-3-9-25-23(34)18-8-7-17(37-18)15-11-19(27-14-5-6-14)31-21(28-15)13(12-26-31)10-16-22(33)30-24(35)29-16/h7-8,10-12,14,33H,2-6,9H2,1H3,(H,25,34)(H2,29,30,35)/b13-10?,27-19+.
What are the key properties of ethyl 4-[[5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonyl]amino]butanoate?
ethyl 4-[[5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonyl]amino]butanoate has a molecular weight of 523.58 g/mol, XLogP of 0.86, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carbonyl]amino]butanoate is sourced from PubChem (CID 137155870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).