propan-2-yl N-[4-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)thiophen-2-yl]sulfonylcarbamate

C17H21N5O5S2 — CID 135875926

IUPACpropan-2-yl N-[4-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)thiophen-2-yl]sulfonylcarbamate
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3csc(S(=O)(=O)NC(=O)OC(C)C)c3)nc12
InChIInChI=1S/C17H21N5O5S2/c1-5-6-11-13-14(22(4)20-11)16(23)19-15(18-13)10-7-12(28-8-10)29(25,26)21-17(24)27-9(2)3/h7-9H,5-6H2,1-4H3,(H,21,24)(H,18,19,23)
InChIKeyCFAWPSNYQNHAST-UHFFFAOYSA-N
MW439.52 g/mol
LogP2.16
Rot. Bonds6

About propan-2-yl N-[4-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)thiophen-2-yl]sulfonylcarbamate

propan-2-yl N-[4-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)thiophen-2-yl]sulfonylcarbamate (PubChem CID 135875926) has the molecular formula C17H21N5O5S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is propan-2-yl N-[4-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)thiophen-2-yl]sulfonylcarbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)thiophen-2-yl]sulfonylcarbamate
PubChem CID135875926
Molecular FormulaC17H21N5O5S2
Molecular Weight439.52 g/mol
Exact Mass439.10
IUPAC Namepropan-2-yl N-[4-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)thiophen-2-yl]sulfonylcarbamate
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3csc(S(=O)(=O)NC(=O)OC(C)C)c3)nc12
InChIInChI=1S/C17H21N5O5S2/c1-5-6-11-13-14(22(4)20-11)16(23)19-15(18-13)10-7-12(28-8-10)29(25,26)21-17(24)27-9(2)3/h7-9H,5-6H2,1-4H3,(H,21,24)(H,18,19,23)
InChIKeyCFAWPSNYQNHAST-UHFFFAOYSA-N
XLogP2.16
TPSA136.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)thiophen-2-yl]sulfonylcarbamate?
The IUPAC name of propan-2-yl N-[4-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)thiophen-2-yl]sulfonylcarbamate (CID 135875926) is propan-2-yl N-[4-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)thiophen-2-yl]sulfonylcarbamate.
What is the SMILES notation for propan-2-yl N-[4-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)thiophen-2-yl]sulfonylcarbamate?
The canonical SMILES for propan-2-yl N-[4-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)thiophen-2-yl]sulfonylcarbamate is CCCc1nn(C)c2c(=O)[nH]c(-c3csc(S(=O)(=O)NC(=O)OC(C)C)c3)nc12.
What is the InChIKey of propan-2-yl N-[4-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)thiophen-2-yl]sulfonylcarbamate?
The InChIKey is CFAWPSNYQNHAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O5S2/c1-5-6-11-13-14(22(4)20-11)16(23)19-15(18-13)10-7-12(28-8-10)29(25,26)21-17(24)27-9(2)3/h7-9H,5-6H2,1-4H3,(H,21,24)(H,18,19,23).
What are the key properties of propan-2-yl N-[4-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)thiophen-2-yl]sulfonylcarbamate?
propan-2-yl N-[4-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)thiophen-2-yl]sulfonylcarbamate has a molecular weight of 439.52 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)thiophen-2-yl]sulfonylcarbamate is sourced from PubChem (CID 135875926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).