2-[2-[4-[2-(4-bromo-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol

C20H23BrF2N4O4S — CID 59686317

IUPAC2-[2-[4-[2-(4-bromo-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol
SMILESO=S1(=O)Cc2nc(-c3cc(F)c(Br)cc3F)nc(N3CCN(CCOCCO)CC3)c2C1
InChIInChI=1S/C20H23BrF2N4O4S/c21-15-10-16(22)13(9-17(15)23)19-24-18-12-32(29,30)11-14(18)20(25-19)27-3-1-26(2-4-27)5-7-31-8-6-28/h9-10,28H,1-8,11-12H2
InChIKeyMXBRHHUMQHBYGW-UHFFFAOYSA-N
MW533.40 g/mol
LogP1.74
Rot. Bonds7

About 2-[2-[4-[2-(4-bromo-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol

2-[2-[4-[2-(4-bromo-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol (PubChem CID 59686317) has the molecular formula C20H23BrF2N4O4S and a molecular weight of 533.40 g/mol. Its IUPAC name is 2-[2-[4-[2-(4-bromo-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[4-[2-(4-bromo-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol
PubChem CID59686317
Molecular FormulaC20H23BrF2N4O4S
Molecular Weight533.40 g/mol
Exact Mass532.06
IUPAC Name2-[2-[4-[2-(4-bromo-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol
SMILESO=S1(=O)Cc2nc(-c3cc(F)c(Br)cc3F)nc(N3CCN(CCOCCO)CC3)c2C1
InChIInChI=1S/C20H23BrF2N4O4S/c21-15-10-16(22)13(9-17(15)23)19-24-18-12-32(29,30)11-14(18)20(25-19)27-3-1-26(2-4-27)5-7-31-8-6-28/h9-10,28H,1-8,11-12H2
InChIKeyMXBRHHUMQHBYGW-UHFFFAOYSA-N
XLogP1.74
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.40
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-[2-[4-[2-(4-bromo-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(4-bromo-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol?
The IUPAC name of 2-[2-[4-[2-(4-bromo-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol (CID 59686317) is 2-[2-[4-[2-(4-bromo-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[4-[2-(4-bromo-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol?
The canonical SMILES for 2-[2-[4-[2-(4-bromo-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol is O=S1(=O)Cc2nc(-c3cc(F)c(Br)cc3F)nc(N3CCN(CCOCCO)CC3)c2C1.
What is the InChIKey of 2-[2-[4-[2-(4-bromo-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol?
The InChIKey is MXBRHHUMQHBYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrF2N4O4S/c21-15-10-16(22)13(9-17(15)23)19-24-18-12-32(29,30)11-14(18)20(25-19)27-3-1-26(2-4-27)5-7-31-8-6-28/h9-10,28H,1-8,11-12H2.
What are the key properties of 2-[2-[4-[2-(4-bromo-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol?
2-[2-[4-[2-(4-bromo-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol has a molecular weight of 533.40 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(4-bromo-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol is sourced from PubChem (CID 59686317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).