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

C13H9Cl2N5O2S — CID 135831530

IUPACN-(3,4-dichlorophenyl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2[nH]ncc2c(=O)[nH]1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H9Cl2N5O2S/c14-8-2-1-6(3-9(8)15)17-10(21)5-23-13-18-11-7(4-16-20-11)12(22)19-13/h1-4H,5H2,(H,17,21)(H2,16,18,19,20,22)
InChIKeyLKKABFOXOMVQEI-UHFFFAOYSA-N
MW370.22 g/mol
LogP2.68
Rot. Bonds4

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

N-(3,4-dichlorophenyl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide (PubChem CID 135831530) has the molecular formula C13H9Cl2N5O2S and a molecular weight of 370.22 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
PubChem CID135831530
Molecular FormulaC13H9Cl2N5O2S
Molecular Weight370.22 g/mol
Exact Mass368.99
IUPAC NameN-(3,4-dichlorophenyl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2[nH]ncc2c(=O)[nH]1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H9Cl2N5O2S/c14-8-2-1-6(3-9(8)15)17-10(21)5-23-13-18-11-7(4-16-20-11)12(22)19-13/h1-4H,5H2,(H,17,21)(H2,16,18,19,20,22)
InChIKeyLKKABFOXOMVQEI-UHFFFAOYSA-N
XLogP2.68
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.22
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135831501
N-(3-chloro-4-fluorophenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40738378
N-[4-amino-2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide
CID 135705843
N-(3,4-dichlorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135871152
N-(3-chloro-4-methylphenyl)-2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135561880
2-[[4,6-bis[[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 110184146
N,N-diethyl-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135472826
N-(3-chlorophenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40738422
2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 1211554
2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 8853296
N-(3-acetamidophenyl)-2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135868068
2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide
CID 136617077

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The IUPAC name of N-(3,4-dichlorophenyl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide (CID 135831530) is N-(3,4-dichlorophenyl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide is O=C(CSc1nc2[nH]ncc2c(=O)[nH]1)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-(3,4-dichlorophenyl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The InChIKey is LKKABFOXOMVQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N5O2S/c14-8-2-1-6(3-9(8)15)17-10(21)5-23-13-18-11-7(4-16-20-11)12(22)19-13/h1-4H,5H2,(H,17,21)(H2,16,18,19,20,22).
What are the key properties of N-(3,4-dichlorophenyl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
N-(3,4-dichlorophenyl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide has a molecular weight of 370.22 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 135831530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).