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

C16H18IN3O2S — CID 41060057

IUPACN-[(5R)-2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-iodobenzamide
SMILESCC(C)(C)n1nc2c(c1NC(=O)c1ccccc1I)C[S@@](=O)C2
InChIInChI=1S/C16H18IN3O2S/c1-16(2,3)20-14(11-8-23(22)9-13(11)19-20)18-15(21)10-6-4-5-7-12(10)17/h4-7H,8-9H2,1-3H3,(H,18,21)/t23-/m1/s1
InChIKeySVGVENDCCOWTEK-HSZRJFAPSA-N
MW443.31 g/mol
LogP3.26
Rot. Bonds2

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

N-[(5R)-2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-iodobenzamide (PubChem CID 41060057) has the molecular formula C16H18IN3O2S and a molecular weight of 443.31 g/mol. Its IUPAC name is N-[(5R)-2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-iodobenzamide.

Molecular Properties

Compound NameN-[(5R)-2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-iodobenzamide
PubChem CID41060057
Molecular FormulaC16H18IN3O2S
Molecular Weight443.31 g/mol
Exact Mass443.02
IUPAC NameN-[(5R)-2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-iodobenzamide
SMILESCC(C)(C)n1nc2c(c1NC(=O)c1ccccc1I)C[S@@](=O)C2
InChIInChI=1S/C16H18IN3O2S/c1-16(2,3)20-14(11-8-23(22)9-13(11)19-20)18-15(21)10-6-4-5-7-12(10)17/h4-7H,8-9H2,1-3H3,(H,18,21)/t23-/m1/s1
InChIKeySVGVENDCCOWTEK-HSZRJFAPSA-N
XLogP3.26
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.31
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-iodobenzamide
CID 4083168
N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-ethoxybenzamide
CID 2160239
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]-2,2-diphenylacetamide
CID 11877794
N-[(5R)-2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
CID 11877727
N-[(5S)-2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
CID 11863875
N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)butanamide
CID 5095506
4-butoxy-N-[(5S)-2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 11863897
N-[(5R)-2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclopentanecarboxamide
CID 40768398
N-[(5R)-2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-naphthalen-2-yloxyacetamide
CID 11877609
N-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-(trifluoromethyl)benzamide
CID 5067051
N-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-methoxybenzamide
CID 3495488

Frequently Asked Questions

What is the IUPAC name of N-[(5R)-2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-iodobenzamide?
The IUPAC name of N-[(5R)-2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-iodobenzamide (CID 41060057) is N-[(5R)-2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-iodobenzamide.
What is the SMILES notation for N-[(5R)-2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-iodobenzamide?
The canonical SMILES for N-[(5R)-2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-iodobenzamide is CC(C)(C)n1nc2c(c1NC(=O)c1ccccc1I)C[S@@](=O)C2.
What is the InChIKey of N-[(5R)-2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-iodobenzamide?
The InChIKey is SVGVENDCCOWTEK-HSZRJFAPSA-N. The full InChI is InChI=1S/C16H18IN3O2S/c1-16(2,3)20-14(11-8-23(22)9-13(11)19-20)18-15(21)10-6-4-5-7-12(10)17/h4-7H,8-9H2,1-3H3,(H,18,21)/t23-/m1/s1.
What are the key properties of N-[(5R)-2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-iodobenzamide?
N-[(5R)-2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-iodobenzamide has a molecular weight of 443.31 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R)-2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-iodobenzamide is sourced from PubChem (CID 41060057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).