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

C20H15Cl2N5O2S — CID 136637472

IUPACN-[(2-chlorophenyl)methyl]-2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)NCc1ccccc1Cl
InChIInChI=1S/C20H15Cl2N5O2S/c21-13-5-3-6-14(8-13)27-18-15(10-24-27)19(29)26-20(25-18)30-11-17(28)23-9-12-4-1-2-7-16(12)22/h1-8,10H,9,11H2,(H,23,28)(H,25,26,29)
InChIKeyCXVACWJAXQMTEE-UHFFFAOYSA-N
MW460.35 g/mol
LogP3.82
Rot. Bonds6

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

N-[(2-chlorophenyl)methyl]-2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (PubChem CID 136637472) has the molecular formula C20H15Cl2N5O2S and a molecular weight of 460.35 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
PubChem CID136637472
Molecular FormulaC20H15Cl2N5O2S
Molecular Weight460.35 g/mol
Exact Mass459.03
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)NCc1ccccc1Cl
InChIInChI=1S/C20H15Cl2N5O2S/c21-13-5-3-6-14(8-13)27-18-15(10-24-27)19(29)26-20(25-18)30-11-17(28)23-9-12-4-1-2-7-16(12)22/h1-8,10H,9,11H2,(H,23,28)(H,25,26,29)
InChIKeyCXVACWJAXQMTEE-UHFFFAOYSA-N
XLogP3.82
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.35
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 136637405
2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 135873735
2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 135873736
2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 136637390
2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 135873740
N-(5-chloro-2-methoxyphenyl)-2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 136637470
1-(3-chlorophenyl)-6-(3-hydroxypropylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137174469
6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-(3-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137174457
1-(3-chlorophenyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135873733
1-(3-chlorophenyl)-6-[(3,4-dichlorophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637477
2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-propylacetamide
CID 135884273
2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-prop-2-enylacetamide
CID 136637973

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (CID 136637472) is N-[(2-chlorophenyl)methyl]-2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is O=C(CSc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The InChIKey is CXVACWJAXQMTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N5O2S/c21-13-5-3-6-14(8-13)27-18-15(10-24-27)19(29)26-20(25-18)30-11-17(28)23-9-12-4-1-2-7-16(12)22/h1-8,10H,9,11H2,(H,23,28)(H,25,26,29).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
N-[(2-chlorophenyl)methyl]-2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide has a molecular weight of 460.35 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 136637472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).