2-[4-[2-(methylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone

C24H28F3N5O3S2 — CID 153154890

IUPAC2-[4-[2-(methylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCNCCS(=O)(=O)Cc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1
InChIInChI=1S/C24H28F3N5O3S2/c1-28-6-11-37(34,35)15-18-4-2-17(3-5-18)12-21(33)31-7-9-32(10-8-31)22-20-13-19(14-24(25,26)27)36-23(20)30-16-29-22/h2-5,13,16,28H,6-12,14-15H2,1H3
InChIKeyWBEURDTZGFPRJB-UHFFFAOYSA-N
MW555.65 g/mol
LogP2.82
Rot. Bonds9

About 2-[4-[2-(methylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone

2-[4-[2-(methylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 153154890) has the molecular formula C24H28F3N5O3S2 and a molecular weight of 555.65 g/mol. Its IUPAC name is 2-[4-[2-(methylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[2-(methylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID153154890
Molecular FormulaC24H28F3N5O3S2
Molecular Weight555.65 g/mol
Exact Mass555.16
IUPAC Name2-[4-[2-(methylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCNCCS(=O)(=O)Cc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1
InChIInChI=1S/C24H28F3N5O3S2/c1-28-6-11-37(34,35)15-18-4-2-17(3-5-18)12-21(33)31-7-9-32(10-8-31)22-20-13-19(14-24(25,26)27)36-23(20)30-16-29-22/h2-5,13,16,28H,6-12,14-15H2,1H3
InChIKeyWBEURDTZGFPRJB-UHFFFAOYSA-N
XLogP2.82
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.65
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[2-(methylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(methylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-[2-(methylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 153154890) is 2-[4-[2-(methylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-[2-(methylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-[2-(methylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is CNCCS(=O)(=O)Cc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.
What is the InChIKey of 2-[4-[2-(methylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is WBEURDTZGFPRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O3S2/c1-28-6-11-37(34,35)15-18-4-2-17(3-5-18)12-21(33)31-7-9-32(10-8-31)22-20-13-19(14-24(25,26)27)36-23(20)30-16-29-22/h2-5,13,16,28H,6-12,14-15H2,1H3.
What are the key properties of 2-[4-[2-(methylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
2-[4-[2-(methylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 555.65 g/mol, XLogP of 2.82, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(methylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 153154890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).