2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone

C20H20FN3OS2 — CID 7468825

IUPAC2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone
SMILESC[C@H]1CCCCN1C(=O)CSc1ncnc2cc(-c3ccc(F)cc3)sc12
InChIInChI=1S/C20H20FN3OS2/c1-13-4-2-3-9-24(13)18(25)11-26-20-19-16(22-12-23-20)10-17(27-19)14-5-7-15(21)8-6-14/h5-8,10,12-13H,2-4,9,11H2,1H3/t13-/m0/s1
InChIKeyBXXFKIXBUVQSHA-ZDUSSCGKSA-N
MW401.53 g/mol
LogP4.99
Rot. Bonds4

About 2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone

2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone (PubChem CID 7468825) has the molecular formula C20H20FN3OS2 and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone
PubChem CID7468825
Molecular FormulaC20H20FN3OS2
Molecular Weight401.53 g/mol
Exact Mass401.10
IUPAC Name2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone
SMILESC[C@H]1CCCCN1C(=O)CSc1ncnc2cc(-c3ccc(F)cc3)sc12
InChIInChI=1S/C20H20FN3OS2/c1-13-4-2-3-9-24(13)18(25)11-26-20-19-16(22-12-23-20)10-17(27-19)14-5-7-15(21)8-6-14/h5-8,10,12-13H,2-4,9,11H2,1H3/t13-/m0/s1
InChIKeyBXXFKIXBUVQSHA-ZDUSSCGKSA-N
XLogP4.99
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone (CID 7468825) is 2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone is C[C@H]1CCCCN1C(=O)CSc1ncnc2cc(-c3ccc(F)cc3)sc12.
What is the InChIKey of 2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The InChIKey is BXXFKIXBUVQSHA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20FN3OS2/c1-13-4-2-3-9-24(13)18(25)11-26-20-19-16(22-12-23-20)10-17(27-19)14-5-7-15(21)8-6-14/h5-8,10,12-13H,2-4,9,11H2,1H3/t13-/m0/s1.
What are the key properties of 2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone has a molecular weight of 401.53 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 7468825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).