6-[(2-chlorophenyl)methylsulfanyl]-5-(2-ethylphenyl)-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-4-one

C20H21ClN4OS — CID 134126566

IUPAC6-[(2-chlorophenyl)methylsulfanyl]-5-(2-ethylphenyl)-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCCc1ccccc1N1C(=O)C2CNNC2N=C1SCc1ccccc1Cl
InChIInChI=1S/C20H21ClN4OS/c1-2-13-7-4-6-10-17(13)25-19(26)15-11-22-24-18(15)23-20(25)27-12-14-8-3-5-9-16(14)21/h3-10,15,18,22,24H,2,11-12H2,1H3
InChIKeyIKQSQPTUXDDIPR-UHFFFAOYSA-N
MW400.94 g/mol
LogP3.59
Rot. Bonds4

About 6-[(2-chlorophenyl)methylsulfanyl]-5-(2-ethylphenyl)-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-4-one

6-[(2-chlorophenyl)methylsulfanyl]-5-(2-ethylphenyl)-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 134126566) has the molecular formula C20H21ClN4OS and a molecular weight of 400.94 g/mol. Its IUPAC name is 6-[(2-chlorophenyl)methylsulfanyl]-5-(2-ethylphenyl)-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2-chlorophenyl)methylsulfanyl]-5-(2-ethylphenyl)-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID134126566
Molecular FormulaC20H21ClN4OS
Molecular Weight400.94 g/mol
Exact Mass400.11
IUPAC Name6-[(2-chlorophenyl)methylsulfanyl]-5-(2-ethylphenyl)-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCCc1ccccc1N1C(=O)C2CNNC2N=C1SCc1ccccc1Cl
InChIInChI=1S/C20H21ClN4OS/c1-2-13-7-4-6-10-17(13)25-19(26)15-11-22-24-18(15)23-20(25)27-12-14-8-3-5-9-16(14)21/h3-10,15,18,22,24H,2,11-12H2,1H3
InChIKeyIKQSQPTUXDDIPR-UHFFFAOYSA-N
XLogP3.59
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.94
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-chloro-4-methylphenyl)-6-[(2-fluorophenyl)methylsulfanyl]-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-4-one
CID 134128049
2-[[5-(2-bromophenyl)-4-oxo-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 53460482
3-[(2-chlorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 75551644
8-[(2-chlorophenyl)methylsulfanyl]-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione
CID 78212588
8-[(2-chlorophenyl)methylsulfanyl]-3-methyl-7-propan-2-yl-4,5-dihydropurine-2,6-dione
CID 78212541
2-[(2-chlorophenyl)methylsulfanyl]-1-propylsulfonyl-4,5-dihydroimidazole
CID 2148699
(3aS,6aR)-2-[(2-chlorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883777
2-[(2-chlorophenyl)methylsulfanyl]-3-methyl-4H-1,3,4-benzotriazepin-5-one
CID 134118496
5-[(2-chlorophenyl)methylsulfanyl]-2-(1H-indol-3-ylmethyl)-2H-imidazo[1,2-c]quinazolin-3-one
CID 4671454
4-butyl-3-[(2-chlorophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 9153865
(3S)-3-(2,3-dichloroanilino)-1-(2-ethylphenyl)pyrrolidine-2,5-dione
CID 51860053
2-[(2-chlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1H-pyrimidin-6-one
CID 135561969

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chlorophenyl)methylsulfanyl]-5-(2-ethylphenyl)-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(2-chlorophenyl)methylsulfanyl]-5-(2-ethylphenyl)-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-4-one (CID 134126566) is 6-[(2-chlorophenyl)methylsulfanyl]-5-(2-ethylphenyl)-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(2-chlorophenyl)methylsulfanyl]-5-(2-ethylphenyl)-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(2-chlorophenyl)methylsulfanyl]-5-(2-ethylphenyl)-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-4-one is CCc1ccccc1N1C(=O)C2CNNC2N=C1SCc1ccccc1Cl.
What is the InChIKey of 6-[(2-chlorophenyl)methylsulfanyl]-5-(2-ethylphenyl)-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is IKQSQPTUXDDIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4OS/c1-2-13-7-4-6-10-17(13)25-19(26)15-11-22-24-18(15)23-20(25)27-12-14-8-3-5-9-16(14)21/h3-10,15,18,22,24H,2,11-12H2,1H3.
What are the key properties of 6-[(2-chlorophenyl)methylsulfanyl]-5-(2-ethylphenyl)-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-4-one?
6-[(2-chlorophenyl)methylsulfanyl]-5-(2-ethylphenyl)-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 400.94 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chlorophenyl)methylsulfanyl]-5-(2-ethylphenyl)-2,3,3a,7a-tetrahydro-1H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 134126566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).