2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide

C20H15ClN6OS2 — CID 3193804

IUPAC2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide
SMILESCc1sc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2Cl)c(C#N)c1C
InChIInChI=1S/C20H15ClN6OS2/c1-11-12(2)30-20(13(11)7-22)26-17(28)9-29-19-14-8-25-27(18(14)23-10-24-19)16-6-4-3-5-15(16)21/h3-6,8,10H,9H2,1-2H3,(H,26,28)
InChIKeyVHYFDHGQTMJCFS-UHFFFAOYSA-N
MW454.97 g/mol
LogP4.75
Rot. Bonds5

About 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide

2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide (PubChem CID 3193804) has the molecular formula C20H15ClN6OS2 and a molecular weight of 454.97 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide
PubChem CID3193804
Molecular FormulaC20H15ClN6OS2
Molecular Weight454.97 g/mol
Exact Mass454.04
IUPAC Name2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide
SMILESCc1sc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2Cl)c(C#N)c1C
InChIInChI=1S/C20H15ClN6OS2/c1-11-12(2)30-20(13(11)7-22)26-17(28)9-29-19-14-8-25-27(18(14)23-10-24-19)16-6-4-3-5-15(16)21/h3-6,8,10H,9H2,1-2H3,(H,26,28)
InChIKeyVHYFDHGQTMJCFS-UHFFFAOYSA-N
XLogP4.75
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.97
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 3193803
2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-naphthalen-1-ylacetamide
CID 1445436
2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3,5-dimethoxyphenyl)acetamide
CID 1445422
2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 1445402
2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-morpholin-4-ylphenyl)acetamide
CID 1445418
N-(2,6-diethylphenyl)-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 1445232
2-(2-chlorophenyl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide
CID 17173428
2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 1445395
2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 18561828
2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 2042918
N-(4-chloro-2-methylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 3810099
2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 1445593

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide?
The IUPAC name of 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide (CID 3193804) is 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide.
What is the SMILES notation for 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide?
The canonical SMILES for 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide is Cc1sc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2Cl)c(C#N)c1C.
What is the InChIKey of 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide?
The InChIKey is VHYFDHGQTMJCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN6OS2/c1-11-12(2)30-20(13(11)7-22)26-17(28)9-29-19-14-8-25-27(18(14)23-10-24-19)16-6-4-3-5-15(16)21/h3-6,8,10H,9H2,1-2H3,(H,26,28).
What are the key properties of 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide?
2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide has a molecular weight of 454.97 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide is sourced from PubChem (CID 3193804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).