N-(2-cyclopentylpyrazol-3-yl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide

C22H20FN5OS2 — CID 16544717

IUPACN-(2-cyclopentylpyrazol-3-yl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
SMILESO=C(CSc1ncnc2scc(-c3ccc(F)cc3)c12)Nc1ccnn1C1CCCC1
InChIInChI=1S/C22H20FN5OS2/c23-15-7-5-14(6-8-15)17-11-30-21-20(17)22(25-13-24-21)31-12-19(29)27-18-9-10-26-28(18)16-3-1-2-4-16/h5-11,13,16H,1-4,12H2,(H,27,29)
InChIKeyDCIPMDOVHHFYSU-UHFFFAOYSA-N
MW453.57 g/mol
LogP5.54
Rot. Bonds6

About N-(2-cyclopentylpyrazol-3-yl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide

N-(2-cyclopentylpyrazol-3-yl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide (PubChem CID 16544717) has the molecular formula C22H20FN5OS2 and a molecular weight of 453.57 g/mol. Its IUPAC name is N-(2-cyclopentylpyrazol-3-yl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-cyclopentylpyrazol-3-yl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
PubChem CID16544717
Molecular FormulaC22H20FN5OS2
Molecular Weight453.57 g/mol
Exact Mass453.11
IUPAC NameN-(2-cyclopentylpyrazol-3-yl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
SMILESO=C(CSc1ncnc2scc(-c3ccc(F)cc3)c12)Nc1ccnn1C1CCCC1
InChIInChI=1S/C22H20FN5OS2/c23-15-7-5-14(6-8-15)17-11-30-21-20(17)22(25-13-24-21)31-12-19(29)27-18-9-10-26-28(18)16-3-1-2-4-16/h5-11,13,16H,1-4,12H2,(H,27,29)
InChIKeyDCIPMDOVHHFYSU-UHFFFAOYSA-N
XLogP5.54
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.57
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopentylpyrazol-3-yl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide?
The IUPAC name of N-(2-cyclopentylpyrazol-3-yl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide (CID 16544717) is N-(2-cyclopentylpyrazol-3-yl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-cyclopentylpyrazol-3-yl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide?
The canonical SMILES for N-(2-cyclopentylpyrazol-3-yl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide is O=C(CSc1ncnc2scc(-c3ccc(F)cc3)c12)Nc1ccnn1C1CCCC1.
What is the InChIKey of N-(2-cyclopentylpyrazol-3-yl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide?
The InChIKey is DCIPMDOVHHFYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5OS2/c23-15-7-5-14(6-8-15)17-11-30-21-20(17)22(25-13-24-21)31-12-19(29)27-18-9-10-26-28(18)16-3-1-2-4-16/h5-11,13,16H,1-4,12H2,(H,27,29).
What are the key properties of N-(2-cyclopentylpyrazol-3-yl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide?
N-(2-cyclopentylpyrazol-3-yl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide has a molecular weight of 453.57 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopentylpyrazol-3-yl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide is sourced from PubChem (CID 16544717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).