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

C23H23N5O4S — CID 135432084

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)cc1OC
InChIInChI=1S/C23H23N5O4S/c1-31-18-9-8-15(12-19(18)32-2)10-11-24-20(29)14-33-23-26-21-17(22(30)27-23)13-25-28(21)16-6-4-3-5-7-16/h3-9,12-13H,10-11,14H2,1-2H3,(H,24,29)(H,26,27,30)
InChIKeyPXDPBXLEYXQSKI-UHFFFAOYSA-N
MW465.54 g/mol
LogP2.58
Rot. Bonds9

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide (PubChem CID 135432084) has the molecular formula C23H23N5O4S and a molecular weight of 465.54 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
PubChem CID135432084
Molecular FormulaC23H23N5O4S
Molecular Weight465.54 g/mol
Exact Mass465.15
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)cc1OC
InChIInChI=1S/C23H23N5O4S/c1-31-18-9-8-15(12-19(18)32-2)10-11-24-20(29)14-33-23-26-21-17(22(30)27-23)13-25-28(21)16-6-4-3-5-7-16/h3-9,12-13H,10-11,14H2,1-2H3,(H,24,29)(H,26,27,30)
InChIKeyPXDPBXLEYXQSKI-UHFFFAOYSA-N
XLogP2.58
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thio]-5-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 1284154
6-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-one
CID 1284155
5-amino-6-[(1,3-benzodioxol-5-ylmethyl)thio]-1-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 1306372
5-(4-methoxyphenethyl)-6-methyl-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 2033978
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{[5-(2-methoxyphenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thio}acetamide
CID 3282713
2-{[5-(2-bromophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thio}-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 3582212
2-{[5-(3-chloro-4-methylphenyl)-4-oxo-4,5-dihydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]thio}-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4136784
2-{[5-(4-bromophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thio}-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4569223
5-(4-methoxyphenethyl)-1-(p-tolyl)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 8031490
N-[(3,4-Dimethoxyphenyl)methyl]-1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazole-4-carboxamide
CID 16011076
N-[(3,4-Dimethoxyphenyl)methyl]-2-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)acetamide
CID 16011804
6-[(E)-2-(3-methoxyphenyl)ethenyl]-1-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135433200

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide (CID 135432084) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide is COc1ccc(CCNC(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The InChIKey is PXDPBXLEYXQSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4S/c1-31-18-9-8-15(12-19(18)32-2)10-11-24-20(29)14-33-23-26-21-17(22(30)27-23)13-25-28(21)16-6-4-3-5-7-16/h3-9,12-13H,10-11,14H2,1-2H3,(H,24,29)(H,26,27,30).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide has a molecular weight of 465.54 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 135432084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).