N-(1,3-benzodioxol-5-yl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide

C20H15N5O4S — CID 135468345

IUPACN-(1,3-benzodioxol-5-yl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H15N5O4S/c26-17(22-12-6-7-15-16(8-12)29-11-28-15)10-30-20-23-18-14(19(27)24-20)9-21-25(18)13-4-2-1-3-5-13/h1-9H,10-11H2,(H,22,26)(H,23,24,27)
InChIKeyGOQAILZPVQAUIB-UHFFFAOYSA-N
MW421.44 g/mol
LogP2.57
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide (PubChem CID 135468345) has the molecular formula C20H15N5O4S and a molecular weight of 421.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
PubChem CID135468345
Molecular FormulaC20H15N5O4S
Molecular Weight421.44 g/mol
Exact Mass421.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H15N5O4S/c26-17(22-12-6-7-15-16(8-12)29-11-28-15)10-30-20-23-18-14(19(27)24-20)9-21-25(18)13-4-2-1-3-5-13/h1-9H,10-11H2,(H,22,26)(H,23,24,27)
InChIKeyGOQAILZPVQAUIB-UHFFFAOYSA-N
XLogP2.57
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide (CID 135468345) is N-(1,3-benzodioxol-5-yl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide is O=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The InChIKey is GOQAILZPVQAUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O4S/c26-17(22-12-6-7-15-16(8-12)29-11-28-15)10-30-20-23-18-14(19(27)24-20)9-21-25(18)13-4-2-1-3-5-13/h1-9H,10-11H2,(H,22,26)(H,23,24,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide has a molecular weight of 421.44 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 135468345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).