N-(1,1-dioxothiolan-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide

C17H17N5O3S2 — CID 16507636

IUPACN-(1,1-dioxothiolan-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
SMILESO=C(CSc1ncnc2c1cnn2-c1ccccc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H17N5O3S2/c23-15(21-12-6-7-27(24,25)10-12)9-26-17-14-8-20-22(16(14)18-11-19-17)13-4-2-1-3-5-13/h1-5,8,11-12H,6-7,9-10H2,(H,21,23)
InChIKeyLAPCXENJAVMUJE-UHFFFAOYSA-N
MW403.49 g/mol
LogP1.21
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide

N-(1,1-dioxothiolan-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide (PubChem CID 16507636) has the molecular formula C17H17N5O3S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
PubChem CID16507636
Molecular FormulaC17H17N5O3S2
Molecular Weight403.49 g/mol
Exact Mass403.08
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
SMILESO=C(CSc1ncnc2c1cnn2-c1ccccc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H17N5O3S2/c23-15(21-12-6-7-27(24,25)10-12)9-26-17-14-8-20-22(16(14)18-11-19-17)13-4-2-1-3-5-13/h1-5,8,11-12H,6-7,9-10H2,(H,21,23)
InChIKeyLAPCXENJAVMUJE-UHFFFAOYSA-N
XLogP1.21
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide (CID 16507636) is N-(1,1-dioxothiolan-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide is O=C(CSc1ncnc2c1cnn2-c1ccccc1)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The InChIKey is LAPCXENJAVMUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S2/c23-15(21-12-6-7-27(24,25)10-12)9-26-17-14-8-20-22(16(14)18-11-19-17)13-4-2-1-3-5-13/h1-5,8,11-12H,6-7,9-10H2,(H,21,23).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
N-(1,1-dioxothiolan-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide has a molecular weight of 403.49 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 16507636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).