1-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]butane-1-sulfonamide

C24H28F3N5O3S2 — CID 90453176

IUPAC1-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]butane-1-sulfonamide
SMILESCCCC(c1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1)S(N)(=O)=O
InChIInChI=1S/C24H28F3N5O3S2/c1-2-3-20(37(28,34)35)17-6-4-16(5-7-17)12-21(33)31-8-10-32(11-9-31)22-19-13-18(14-24(25,26)27)36-23(19)30-15-29-22/h4-7,13,15,20H,2-3,8-12,14H2,1H3,(H2,28,34,35)
InChIKeyOCUQROQKRGICAG-UHFFFAOYSA-N
MW555.65 g/mol
LogP3.82
Rot. Bonds8

About 1-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]butane-1-sulfonamide

1-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]butane-1-sulfonamide (PubChem CID 90453176) has the molecular formula C24H28F3N5O3S2 and a molecular weight of 555.65 g/mol. Its IUPAC name is 1-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]butane-1-sulfonamide.

Molecular Properties

Compound Name1-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]butane-1-sulfonamide
PubChem CID90453176
Molecular FormulaC24H28F3N5O3S2
Molecular Weight555.65 g/mol
Exact Mass555.16
IUPAC Name1-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]butane-1-sulfonamide
SMILESCCCC(c1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1)S(N)(=O)=O
InChIInChI=1S/C24H28F3N5O3S2/c1-2-3-20(37(28,34)35)17-6-4-16(5-7-17)12-21(33)31-8-10-32(11-9-31)22-19-13-18(14-24(25,26)27)36-23(19)30-15-29-22/h4-7,13,15,20H,2-3,8-12,14H2,1H3,(H2,28,34,35)
InChIKeyOCUQROQKRGICAG-UHFFFAOYSA-N
XLogP3.82
TPSA109.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.65
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]butane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]butane-1-sulfonamide?
The IUPAC name of 1-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]butane-1-sulfonamide (CID 90453176) is 1-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]butane-1-sulfonamide.
What is the SMILES notation for 1-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]butane-1-sulfonamide?
The canonical SMILES for 1-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]butane-1-sulfonamide is CCCC(c1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1)S(N)(=O)=O.
What is the InChIKey of 1-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]butane-1-sulfonamide?
The InChIKey is OCUQROQKRGICAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O3S2/c1-2-3-20(37(28,34)35)17-6-4-16(5-7-17)12-21(33)31-8-10-32(11-9-31)22-19-13-18(14-24(25,26)27)36-23(19)30-15-29-22/h4-7,13,15,20H,2-3,8-12,14H2,1H3,(H2,28,34,35).
What are the key properties of 1-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]butane-1-sulfonamide?
1-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]butane-1-sulfonamide has a molecular weight of 555.65 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]butane-1-sulfonamide is sourced from PubChem (CID 90453176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).