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

C14H12ClN5O3S — CID 135831532

IUPACN-(5-chloro-2-methoxyphenyl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1nc2[nH]ncc2c(=O)[nH]1
InChIInChI=1S/C14H12ClN5O3S/c1-23-10-3-2-7(15)4-9(10)17-11(21)6-24-14-18-12-8(5-16-20-12)13(22)19-14/h2-5H,6H2,1H3,(H,17,21)(H2,16,18,19,20,22)
InChIKeyHGWOYBALBFYBPT-UHFFFAOYSA-N
MW365.80 g/mol
LogP2.04
Rot. Bonds5

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

N-(5-chloro-2-methoxyphenyl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide (PubChem CID 135831532) has the molecular formula C14H12ClN5O3S and a molecular weight of 365.80 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
PubChem CID135831532
Molecular FormulaC14H12ClN5O3S
Molecular Weight365.80 g/mol
Exact Mass365.03
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1nc2[nH]ncc2c(=O)[nH]1
InChIInChI=1S/C14H12ClN5O3S/c1-23-10-3-2-7(15)4-9(10)17-11(21)6-24-14-18-12-8(5-16-20-12)13(22)19-14/h2-5H,6H2,1H3,(H,17,21)(H2,16,18,19,20,22)
InChIKeyHGWOYBALBFYBPT-UHFFFAOYSA-N
XLogP2.04
TPSA112.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.80
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-allyl-2-{[5-(2-methoxyphenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thio}-N-phenylacetamide
CID 3236404
N-(4-Ethoxyphenyl)-2-{[5-(2-methoxyphenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-6-YL]sulfanyl}acetamide
CID 3593380
N-(2-methoxyphenyl)-2-((4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio)acetamide
CID 135831460
N-(2-fluorophenyl)-2-{[5-(2-methoxyphenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thio}acetamide
CID 3235885
6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-(2-ethoxyphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one
CID 4251281
N-(4-ethoxyphenyl)-2-((4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio)acetamide
CID 135831466
2-((4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio)-N-(4-(trifluoromethoxy)phenyl)acetamide
CID 135831479
2-[[5-(3-chloro-4-fluorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 4056287
5-(5-chloro-2-methoxyphenyl)-6-[(3-fluorophenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
CID 4074385
N-(3,4-difluorophenyl)-2-[[5-(2-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 4259335
5-(2-ethoxyphenyl)-6-[(2-fluorophenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
CID 6617019
N-(4-chlorophenyl)-2-((1-(2-methoxyphenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio)acetamide
CID 135437006

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide (CID 135831532) is N-(5-chloro-2-methoxyphenyl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide is COc1ccc(Cl)cc1NC(=O)CSc1nc2[nH]ncc2c(=O)[nH]1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The InChIKey is HGWOYBALBFYBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O3S/c1-23-10-3-2-7(15)4-9(10)17-11(21)6-24-14-18-12-8(5-16-20-12)13(22)19-14/h2-5H,6H2,1H3,(H,17,21)(H2,16,18,19,20,22).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
N-(5-chloro-2-methoxyphenyl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide has a molecular weight of 365.80 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 135831532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).