N-(1,1-dioxothiolan-2-yl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide

C17H17N5O4S2 — CID 66485261

IUPACN-(1,1-dioxothiolan-2-yl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1)NC1CCCS1(=O)=O
InChIInChI=1S/C17H17N5O4S2/c23-13(19-14-7-4-8-28(14,25)26)10-27-17-20-15-12(9-18-21-15)16(24)22(17)11-5-2-1-3-6-11/h1-3,5-6,9,14H,4,7-8,10H2,(H,18,21)(H,19,23)
InChIKeyOVTREDVGQQKDRB-UHFFFAOYSA-N
MW419.49 g/mol
LogP0.85
Rot. Bonds5

About N-(1,1-dioxothiolan-2-yl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide

N-(1,1-dioxothiolan-2-yl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide (PubChem CID 66485261) has the molecular formula C17H17N5O4S2 and a molecular weight of 419.49 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-2-yl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-2-yl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
PubChem CID66485261
Molecular FormulaC17H17N5O4S2
Molecular Weight419.49 g/mol
Exact Mass419.07
IUPAC NameN-(1,1-dioxothiolan-2-yl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1)NC1CCCS1(=O)=O
InChIInChI=1S/C17H17N5O4S2/c23-13(19-14-7-4-8-28(14,25)26)10-27-17-20-15-12(9-18-21-15)16(24)22(17)11-5-2-1-3-6-11/h1-3,5-6,9,14H,4,7-8,10H2,(H,18,21)(H,19,23)
InChIKeyOVTREDVGQQKDRB-UHFFFAOYSA-N
XLogP0.85
TPSA126.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(2R)-1-hydroxypropan-2-yl]-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 40612898
N-(2-hydroxypropyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 3319516
N-(2,6-dimethylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857416
N-(2-fluorophenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 20967201
N-(2-ethylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857409
N-(4-ethylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857410
N-(3-chlorophenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857433
N-(2,5-dimethylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857415
N-cyclopropyl-2-(4-oxo-3-phenylpyrido[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 17438808
4-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanylmethyl]benzoic acid
CID 3512349
N-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 18558607
N-(2-methoxy-5-methylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857422

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-2-yl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-2-yl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide (CID 66485261) is N-(1,1-dioxothiolan-2-yl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-2-yl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-2-yl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide is O=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1)NC1CCCS1(=O)=O.
What is the InChIKey of N-(1,1-dioxothiolan-2-yl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The InChIKey is OVTREDVGQQKDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4S2/c23-13(19-14-7-4-8-28(14,25)26)10-27-17-20-15-12(9-18-21-15)16(24)22(17)11-5-2-1-3-6-11/h1-3,5-6,9,14H,4,7-8,10H2,(H,18,21)(H,19,23).
What are the key properties of N-(1,1-dioxothiolan-2-yl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
N-(1,1-dioxothiolan-2-yl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide has a molecular weight of 419.49 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-2-yl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 66485261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).