ethyl 2-[[2-[[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]amino]-2-oxoacetyl]amino]acetate

C18H20N4O4S — CID 7676262

IUPACethyl 2-[[2-[[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]amino]-2-oxoacetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(=O)Nc1c2c(nn1-c1ccc(C)cc1)CSC2
InChIInChI=1S/C18H20N4O4S/c1-3-26-15(23)8-19-17(24)18(25)20-16-13-9-27-10-14(13)21-22(16)12-6-4-11(2)5-7-12/h4-7H,3,8-10H2,1-2H3,(H,19,24)(H,20,25)
InChIKeyYSMPCUPMJRFEID-UHFFFAOYSA-N
MW388.45 g/mol
LogP1.55
Rot. Bonds5

About ethyl 2-[[2-[[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]amino]-2-oxoacetyl]amino]acetate

ethyl 2-[[2-[[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]amino]-2-oxoacetyl]amino]acetate (PubChem CID 7676262) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is ethyl 2-[[2-[[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]amino]-2-oxoacetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]amino]-2-oxoacetyl]amino]acetate
PubChem CID7676262
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC Nameethyl 2-[[2-[[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]amino]-2-oxoacetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(=O)Nc1c2c(nn1-c1ccc(C)cc1)CSC2
InChIInChI=1S/C18H20N4O4S/c1-3-26-15(23)8-19-17(24)18(25)20-16-13-9-27-10-14(13)21-22(16)12-6-4-11(2)5-7-12/h4-7H,3,8-10H2,1-2H3,(H,19,24)(H,20,25)
InChIKeyYSMPCUPMJRFEID-UHFFFAOYSA-N
XLogP1.55
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]amino]-2-oxoacetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]amino]-2-oxoacetyl]amino]acetate (CID 7676262) is ethyl 2-[[2-[[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]amino]-2-oxoacetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]amino]-2-oxoacetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]amino]-2-oxoacetyl]amino]acetate is CCOC(=O)CNC(=O)C(=O)Nc1c2c(nn1-c1ccc(C)cc1)CSC2.
What is the InChIKey of ethyl 2-[[2-[[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]amino]-2-oxoacetyl]amino]acetate?
The InChIKey is YSMPCUPMJRFEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S/c1-3-26-15(23)8-19-17(24)18(25)20-16-13-9-27-10-14(13)21-22(16)12-6-4-11(2)5-7-12/h4-7H,3,8-10H2,1-2H3,(H,19,24)(H,20,25).
What are the key properties of ethyl 2-[[2-[[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]amino]-2-oxoacetyl]amino]acetate?
ethyl 2-[[2-[[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]amino]-2-oxoacetyl]amino]acetate has a molecular weight of 388.45 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]amino]-2-oxoacetyl]amino]acetate is sourced from PubChem (CID 7676262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).