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

C21H19N5O3S — CID 46857422

IUPACN-(2-methoxy-5-methylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
SMILESCOc1ccc(C)cc1NC(=O)CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H19N5O3S/c1-13-8-9-17(29-2)16(10-13)23-18(27)12-30-21-24-19-15(11-22-25-19)20(28)26(21)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,22,25)(H,23,27)
InChIKeyLVFOYPZMWNWBAP-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.16
Rot. Bonds6

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

N-(2-methoxy-5-methylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide (PubChem CID 46857422) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is N-(2-methoxy-5-methylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methoxy-5-methylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
PubChem CID46857422
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC NameN-(2-methoxy-5-methylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
SMILESCOc1ccc(C)cc1NC(=O)CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H19N5O3S/c1-13-8-9-17(29-2)16(10-13)23-18(27)12-30-21-24-19-15(11-22-25-19)20(28)26(21)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,22,25)(H,23,27)
InChIKeyLVFOYPZMWNWBAP-UHFFFAOYSA-N
XLogP3.16
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,5-dimethylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857415
N-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 18558607
N-(2,4-dimethoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 5043409
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
CID 1383033
N-(2-ethylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857409
N-(2-fluorophenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 20967201
N-(2,6-dimethylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857416
2-[[5-(4-chlorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 3646420
N-(2-methoxy-5-methylphenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4853161
N-(4-ethylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857410
N-(2-ethoxyphenyl)-2-[[5-(4-ethoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 46857308
N-(3-chlorophenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857433

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-methylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-methoxy-5-methylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide (CID 46857422) is N-(2-methoxy-5-methylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-methoxy-5-methylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-methoxy-5-methylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide is COc1ccc(C)cc1NC(=O)CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1.
What is the InChIKey of N-(2-methoxy-5-methylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The InChIKey is LVFOYPZMWNWBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-13-8-9-17(29-2)16(10-13)23-18(27)12-30-21-24-19-15(11-22-25-19)20(28)26(21)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,22,25)(H,23,27).
What are the key properties of N-(2-methoxy-5-methylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
N-(2-methoxy-5-methylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide has a molecular weight of 421.48 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-methylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 46857422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).