N-[(5S)-2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide

C16H18N4O4S — CID 11863875

IUPACN-[(5S)-2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
SMILESCC(C)(C)n1nc2c(c1NC(=O)c1cccc([N+](=O)[O-])c1)C[S@](=O)C2
InChIInChI=1S/C16H18N4O4S/c1-16(2,3)19-14(12-8-25(24)9-13(12)18-19)17-15(21)10-5-4-6-11(7-10)20(22)23/h4-7H,8-9H2,1-3H3,(H,17,21)/t25-/m0/s1
InChIKeyRMPIYPDSERDBCR-VWLOTQADSA-N
MW362.41 g/mol
LogP2.56
Rot. Bonds3

About N-[(5S)-2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide

N-[(5S)-2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide (PubChem CID 11863875) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is N-[(5S)-2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(5S)-2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
PubChem CID11863875
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC NameN-[(5S)-2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
SMILESCC(C)(C)n1nc2c(c1NC(=O)c1cccc([N+](=O)[O-])c1)C[S@](=O)C2
InChIInChI=1S/C16H18N4O4S/c1-16(2,3)19-14(12-8-25(24)9-13(12)18-19)17-15(21)10-5-4-6-11(7-10)20(22)23/h4-7H,8-9H2,1-3H3,(H,17,21)/t25-/m0/s1
InChIKeyRMPIYPDSERDBCR-VWLOTQADSA-N
XLogP2.56
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(5R)-2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
CID 11877727
3-nitro-N-[(5R)-5-oxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 11883693
3-nitro-N-(5-oxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)benzamide
CID 4298167
N-[(5R)-2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-chlorobenzamide
CID 11883665
N-[(5R)-2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-iodobenzamide
CID 41060057
N-[(5R)-2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,2-diphenylacetamide
CID 11877794
4-butoxy-N-[(5S)-2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 11863897
N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-ethoxybenzamide
CID 2160239
N-[(5R)-2-(2-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide
CID 11883721
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
N-(5-methyl-1,2-oxazol-3-yl)-3-nitrobenzamide
CID 872142
2-methyl-N-[(5S)-2-(2-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
CID 11883775

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide?
The IUPAC name of N-[(5S)-2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide (CID 11863875) is N-[(5S)-2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[(5S)-2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide?
The canonical SMILES for N-[(5S)-2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide is CC(C)(C)n1nc2c(c1NC(=O)c1cccc([N+](=O)[O-])c1)C[S@](=O)C2.
What is the InChIKey of N-[(5S)-2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide?
The InChIKey is RMPIYPDSERDBCR-VWLOTQADSA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-16(2,3)19-14(12-8-25(24)9-13(12)18-19)17-15(21)10-5-4-6-11(7-10)20(22)23/h4-7H,8-9H2,1-3H3,(H,17,21)/t25-/m0/s1.
What are the key properties of N-[(5S)-2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide?
N-[(5S)-2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide has a molecular weight of 362.41 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide is sourced from PubChem (CID 11863875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).