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

C19H17N5O3S2 — CID 3527622

IUPAC2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCOc1ccc(-n2c(SCC(=O)NCc3cccs3)nc3[nH]ncc3c2=O)cc1
InChIInChI=1S/C19H17N5O3S2/c1-27-13-6-4-12(5-7-13)24-18(26)15-10-21-23-17(15)22-19(24)29-11-16(25)20-9-14-3-2-8-28-14/h2-8,10H,9,11H2,1H3,(H,20,25)(H,21,23)
InChIKeyGKGHCXRASJTCDQ-UHFFFAOYSA-N
MW427.51 g/mol
LogP2.59
Rot. Bonds7

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

2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 3527622) has the molecular formula C19H17N5O3S2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID3527622
Molecular FormulaC19H17N5O3S2
Molecular Weight427.51 g/mol
Exact Mass427.08
IUPAC Name2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCOc1ccc(-n2c(SCC(=O)NCc3cccs3)nc3[nH]ncc3c2=O)cc1
InChIInChI=1S/C19H17N5O3S2/c1-27-13-6-4-12(5-7-13)24-18(26)15-10-21-23-17(15)22-19(24)29-11-16(25)20-9-14-3-2-8-28-14/h2-8,10H,9,11H2,1H3,(H,20,25)(H,21,23)
InChIKeyGKGHCXRASJTCDQ-UHFFFAOYSA-N
XLogP2.59
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide (CID 3527622) is 2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide is COc1ccc(-n2c(SCC(=O)NCc3cccs3)nc3[nH]ncc3c2=O)cc1.
What is the InChIKey of 2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is GKGHCXRASJTCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3S2/c1-27-13-6-4-12(5-7-13)24-18(26)15-10-21-23-17(15)22-19(24)29-11-16(25)20-9-14-3-2-8-28-14/h2-8,10H,9,11H2,1H3,(H,20,25)(H,21,23).
What are the key properties of 2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 427.51 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 3527622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).