2-(2-chloro-5-fluoropyrimidin-4-yl)-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopentane]-4-one

C16H15ClFN3OS — CID 164540256

IUPAC2-(2-chloro-5-fluoropyrimidin-4-yl)-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopentane]-4-one
SMILESCN1CC2(CCCC2)c2sc(-c3nc(Cl)ncc3F)cc2C1=O
InChIInChI=1S/C16H15ClFN3OS/c1-21-8-16(4-2-3-5-16)13-9(14(21)22)6-11(23-13)12-10(18)7-19-15(17)20-12/h6-7H,2-5,8H2,1H3
InChIKeyYEFIZYRRUOZGER-UHFFFAOYSA-N
MW351.83 g/mol
LogP3.89
Rot. Bonds1

About 2-(2-chloro-5-fluoropyrimidin-4-yl)-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopentane]-4-one

2-(2-chloro-5-fluoropyrimidin-4-yl)-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopentane]-4-one (PubChem CID 164540256) has the molecular formula C16H15ClFN3OS and a molecular weight of 351.83 g/mol. Its IUPAC name is 2-(2-chloro-5-fluoropyrimidin-4-yl)-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopentane]-4-one.

Molecular Properties

Compound Name2-(2-chloro-5-fluoropyrimidin-4-yl)-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopentane]-4-one
PubChem CID164540256
Molecular FormulaC16H15ClFN3OS
Molecular Weight351.83 g/mol
Exact Mass351.06
IUPAC Name2-(2-chloro-5-fluoropyrimidin-4-yl)-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopentane]-4-one
SMILESCN1CC2(CCCC2)c2sc(-c3nc(Cl)ncc3F)cc2C1=O
InChIInChI=1S/C16H15ClFN3OS/c1-21-8-16(4-2-3-5-16)13-9(14(21)22)6-11(23-13)12-10(18)7-19-15(17)20-12/h6-7H,2-5,8H2,1H3
InChIKeyYEFIZYRRUOZGER-UHFFFAOYSA-N
XLogP3.89
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-fluoropyrimidin-4-yl)-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopentane]-4-one?
The IUPAC name of 2-(2-chloro-5-fluoropyrimidin-4-yl)-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopentane]-4-one (CID 164540256) is 2-(2-chloro-5-fluoropyrimidin-4-yl)-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopentane]-4-one.
What is the SMILES notation for 2-(2-chloro-5-fluoropyrimidin-4-yl)-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopentane]-4-one?
The canonical SMILES for 2-(2-chloro-5-fluoropyrimidin-4-yl)-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopentane]-4-one is CN1CC2(CCCC2)c2sc(-c3nc(Cl)ncc3F)cc2C1=O.
What is the InChIKey of 2-(2-chloro-5-fluoropyrimidin-4-yl)-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopentane]-4-one?
The InChIKey is YEFIZYRRUOZGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN3OS/c1-21-8-16(4-2-3-5-16)13-9(14(21)22)6-11(23-13)12-10(18)7-19-15(17)20-12/h6-7H,2-5,8H2,1H3.
What are the key properties of 2-(2-chloro-5-fluoropyrimidin-4-yl)-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopentane]-4-one?
2-(2-chloro-5-fluoropyrimidin-4-yl)-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopentane]-4-one has a molecular weight of 351.83 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-fluoropyrimidin-4-yl)-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopentane]-4-one is sourced from PubChem (CID 164540256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).