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

C23H21Cl2N5O4S — CID 4051902

IUPAC2-[[5-(2,4-dichlorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccc(Cl)cc2Cl)cc1OC
InChIInChI=1S/C23H21Cl2N5O4S/c1-33-18-6-3-13(9-19(18)34-2)7-8-26-20(31)12-35-23-28-21-15(11-27-29-21)22(32)30(23)17-5-4-14(24)10-16(17)25/h3-6,9-11H,7-8,12H2,1-2H3,(H,26,31)(H,27,29)
InChIKeyORZTWHJMDXQUBO-UHFFFAOYSA-N
MW534.43 g/mol
LogP3.88
Rot. Bonds9

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

2-[[5-(2,4-dichlorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 4051902) has the molecular formula C23H21Cl2N5O4S and a molecular weight of 534.43 g/mol. Its IUPAC name is 2-[[5-(2,4-dichlorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[5-(2,4-dichlorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
PubChem CID4051902
Molecular FormulaC23H21Cl2N5O4S
Molecular Weight534.43 g/mol
Exact Mass533.07
IUPAC Name2-[[5-(2,4-dichlorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccc(Cl)cc2Cl)cc1OC
InChIInChI=1S/C23H21Cl2N5O4S/c1-33-18-6-3-13(9-19(18)34-2)7-8-26-20(31)12-35-23-28-21-15(11-27-29-21)22(32)30(23)17-5-4-14(24)10-16(17)25/h3-6,9-11H,7-8,12H2,1-2H3,(H,26,31)(H,27,29)
InChIKeyORZTWHJMDXQUBO-UHFFFAOYSA-N
XLogP3.88
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.43
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(4-bromophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4569223
2-[[5-(4-chlorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 3646420
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 42734596
5-(5-chloro-2-methoxyphenyl)-6-[2-(dimethylamino)ethylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
CID 23792854
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 43936236
2-[[5-(3-chloro-4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 46857402
2-(2,4-dichlorophenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 1101338
2-(5-chloro-1-propylbenzimidazol-2-yl)sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 30398563
N-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 18558607
2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 7196821
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CID 135648213
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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,4-dichlorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[[5-(2,4-dichlorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 4051902) is 2-[[5-(2,4-dichlorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[[5-(2,4-dichlorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[[5-(2,4-dichlorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccc(Cl)cc2Cl)cc1OC.
What is the InChIKey of 2-[[5-(2,4-dichlorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The InChIKey is ORZTWHJMDXQUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N5O4S/c1-33-18-6-3-13(9-19(18)34-2)7-8-26-20(31)12-35-23-28-21-15(11-27-29-21)22(32)30(23)17-5-4-14(24)10-16(17)25/h3-6,9-11H,7-8,12H2,1-2H3,(H,26,31)(H,27,29).
What are the key properties of 2-[[5-(2,4-dichlorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
2-[[5-(2,4-dichlorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 534.43 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,4-dichlorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 4051902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).