N-(3-methylphenyl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide

C14H13N5O2S — CID 135521529

IUPACN-(3-methylphenyl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
SMILESCc1cccc(NC(=O)CSc2nc3[nH]ncc3c(=O)[nH]2)c1
InChIInChI=1S/C14H13N5O2S/c1-8-3-2-4-9(5-8)16-11(20)7-22-14-17-12-10(6-15-19-12)13(21)18-14/h2-6H,7H2,1H3,(H,16,20)(H2,15,17,18,19,21)
InChIKeyBGKAMXISXARWKZ-UHFFFAOYSA-N
MW315.36 g/mol
LogP1.69
Rot. Bonds4

About N-(3-methylphenyl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide

N-(3-methylphenyl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide (PubChem CID 135521529) has the molecular formula C14H13N5O2S and a molecular weight of 315.36 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
PubChem CID135521529
Molecular FormulaC14H13N5O2S
Molecular Weight315.36 g/mol
Exact Mass315.08
IUPAC NameN-(3-methylphenyl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
SMILESCc1cccc(NC(=O)CSc2nc3[nH]ncc3c(=O)[nH]2)c1
InChIInChI=1S/C14H13N5O2S/c1-8-3-2-4-9(5-8)16-11(20)7-22-14-17-12-10(6-15-19-12)13(21)18-14/h2-6H,7H2,1H3,(H,16,20)(H2,15,17,18,19,21)
InChIKeyBGKAMXISXARWKZ-UHFFFAOYSA-N
XLogP1.69
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-methylphenyl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide (CID 135521529) is N-(3-methylphenyl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-methylphenyl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-methylphenyl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide is Cc1cccc(NC(=O)CSc2nc3[nH]ncc3c(=O)[nH]2)c1.
What is the InChIKey of N-(3-methylphenyl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The InChIKey is BGKAMXISXARWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2S/c1-8-3-2-4-9(5-8)16-11(20)7-22-14-17-12-10(6-15-19-12)13(21)18-14/h2-6H,7H2,1H3,(H,16,20)(H2,15,17,18,19,21).
What are the key properties of N-(3-methylphenyl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
N-(3-methylphenyl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide has a molecular weight of 315.36 g/mol, XLogP of 1.69, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 135521529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).