N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide

C20H19N5OS2 — CID 17435567

IUPACN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
SMILESCc1nn(-c2ccccc2)c(C)c1CNC(=O)CSc1ncnc2sccc12
InChIInChI=1S/C20H19N5OS2/c1-13-17(14(2)25(24-13)15-6-4-3-5-7-15)10-21-18(26)11-28-20-16-8-9-27-19(16)22-12-23-20/h3-9,12H,10-11H2,1-2H3,(H,21,26)
InChIKeyZGOVQDULOOEMEY-UHFFFAOYSA-N
MW409.54 g/mol
LogP3.90
Rot. Bonds6

About N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide

N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide (PubChem CID 17435567) has the molecular formula C20H19N5OS2 and a molecular weight of 409.54 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
PubChem CID17435567
Molecular FormulaC20H19N5OS2
Molecular Weight409.54 g/mol
Exact Mass409.10
IUPAC NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
SMILESCc1nn(-c2ccccc2)c(C)c1CNC(=O)CSc1ncnc2sccc12
InChIInChI=1S/C20H19N5OS2/c1-13-17(14(2)25(24-13)15-6-4-3-5-7-15)10-21-18(26)11-28-20-16-8-9-27-19(16)22-12-23-20/h3-9,12H,10-11H2,1-2H3,(H,21,26)
InChIKeyZGOVQDULOOEMEY-UHFFFAOYSA-N
XLogP3.90
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide?
The IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide (CID 17435567) is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide.
What is the SMILES notation for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide?
The canonical SMILES for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide is Cc1nn(-c2ccccc2)c(C)c1CNC(=O)CSc1ncnc2sccc12.
What is the InChIKey of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide?
The InChIKey is ZGOVQDULOOEMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS2/c1-13-17(14(2)25(24-13)15-6-4-3-5-7-15)10-21-18(26)11-28-20-16-8-9-27-19(16)22-12-23-20/h3-9,12H,10-11H2,1-2H3,(H,21,26).
What are the key properties of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide?
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide has a molecular weight of 409.54 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide is sourced from PubChem (CID 17435567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).