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

C21H25N5O3S2 — CID 16507675

IUPACN-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCCC(C)N(C(=O)CSc1ncnc2c1cnn2-c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H25N5O3S2/c1-3-15(2)25(17-9-10-31(28,29)13-17)19(27)12-30-21-18-11-24-26(20(18)22-14-23-21)16-7-5-4-6-8-16/h4-8,11,14-15,17H,3,9-10,12-13H2,1-2H3
InChIKeyWENGYJNRNYKKRW-UHFFFAOYSA-N
MW459.60 g/mol
LogP2.72
Rot. Bonds7

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

N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide (PubChem CID 16507675) has the molecular formula C21H25N5O3S2 and a molecular weight of 459.60 g/mol. Its IUPAC name is N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
PubChem CID16507675
Molecular FormulaC21H25N5O3S2
Molecular Weight459.60 g/mol
Exact Mass459.14
IUPAC NameN-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCCC(C)N(C(=O)CSc1ncnc2c1cnn2-c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H25N5O3S2/c1-3-15(2)25(17-9-10-31(28,29)13-17)19(27)12-30-21-18-11-24-26(20(18)22-14-23-21)16-7-5-4-6-8-16/h4-8,11,14-15,17H,3,9-10,12-13H2,1-2H3
InChIKeyWENGYJNRNYKKRW-UHFFFAOYSA-N
XLogP2.72
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide (CID 16507675) is N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide is CCC(C)N(C(=O)CSc1ncnc2c1cnn2-c1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The InChIKey is WENGYJNRNYKKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S2/c1-3-15(2)25(17-9-10-31(28,29)13-17)19(27)12-30-21-18-11-24-26(20(18)22-14-23-21)16-7-5-4-6-8-16/h4-8,11,14-15,17H,3,9-10,12-13H2,1-2H3.
What are the key properties of N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide has a molecular weight of 459.60 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 16507675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).