8-(difluoromethoxy)-9-ethyl-6-fluoro-7-(4-pyrimidin-2-ylpiperazin-1-yl)thieno[2,3-b]quinoline-3,4-dione

C22H20F3N5O3S — CID 58826418

IUPAC8-(difluoromethoxy)-9-ethyl-6-fluoro-7-(4-pyrimidin-2-ylpiperazin-1-yl)thieno[2,3-b]quinoline-3,4-dione
SMILESCCn1c2c(c(=O)c3cc(F)c(N4CCN(c5ncccn5)CC4)c(OC(F)F)c31)C(=O)CS2
InChIInChI=1S/C22H20F3N5O3S/c1-2-30-16-12(18(32)15-14(31)11-34-20(15)30)10-13(23)17(19(16)33-21(24)25)28-6-8-29(9-7-28)22-26-4-3-5-27-22/h3-5,10,21H,2,6-9,11H2,1H3
InChIKeyYCUWTMULKAYEHW-UHFFFAOYSA-N
MW491.50 g/mol
LogP3.17
Rot. Bonds5

About 8-(difluoromethoxy)-9-ethyl-6-fluoro-7-(4-pyrimidin-2-ylpiperazin-1-yl)thieno[2,3-b]quinoline-3,4-dione

8-(difluoromethoxy)-9-ethyl-6-fluoro-7-(4-pyrimidin-2-ylpiperazin-1-yl)thieno[2,3-b]quinoline-3,4-dione (PubChem CID 58826418) has the molecular formula C22H20F3N5O3S and a molecular weight of 491.50 g/mol. Its IUPAC name is 8-(difluoromethoxy)-9-ethyl-6-fluoro-7-(4-pyrimidin-2-ylpiperazin-1-yl)thieno[2,3-b]quinoline-3,4-dione.

Molecular Properties

Compound Name8-(difluoromethoxy)-9-ethyl-6-fluoro-7-(4-pyrimidin-2-ylpiperazin-1-yl)thieno[2,3-b]quinoline-3,4-dione
PubChem CID58826418
Molecular FormulaC22H20F3N5O3S
Molecular Weight491.50 g/mol
Exact Mass491.12
IUPAC Name8-(difluoromethoxy)-9-ethyl-6-fluoro-7-(4-pyrimidin-2-ylpiperazin-1-yl)thieno[2,3-b]quinoline-3,4-dione
SMILESCCn1c2c(c(=O)c3cc(F)c(N4CCN(c5ncccn5)CC4)c(OC(F)F)c31)C(=O)CS2
InChIInChI=1S/C22H20F3N5O3S/c1-2-30-16-12(18(32)15-14(31)11-34-20(15)30)10-13(23)17(19(16)33-21(24)25)28-6-8-29(9-7-28)22-26-4-3-5-27-22/h3-5,10,21H,2,6-9,11H2,1H3
InChIKeyYCUWTMULKAYEHW-UHFFFAOYSA-N
XLogP3.17
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-(difluoromethoxy)-9-ethyl-6-fluoro-7-(4-pyrimidin-2-ylpiperazin-1-yl)thieno[2,3-b]quinoline-3,4-dione?
The IUPAC name of 8-(difluoromethoxy)-9-ethyl-6-fluoro-7-(4-pyrimidin-2-ylpiperazin-1-yl)thieno[2,3-b]quinoline-3,4-dione (CID 58826418) is 8-(difluoromethoxy)-9-ethyl-6-fluoro-7-(4-pyrimidin-2-ylpiperazin-1-yl)thieno[2,3-b]quinoline-3,4-dione.
What is the SMILES notation for 8-(difluoromethoxy)-9-ethyl-6-fluoro-7-(4-pyrimidin-2-ylpiperazin-1-yl)thieno[2,3-b]quinoline-3,4-dione?
The canonical SMILES for 8-(difluoromethoxy)-9-ethyl-6-fluoro-7-(4-pyrimidin-2-ylpiperazin-1-yl)thieno[2,3-b]quinoline-3,4-dione is CCn1c2c(c(=O)c3cc(F)c(N4CCN(c5ncccn5)CC4)c(OC(F)F)c31)C(=O)CS2.
What is the InChIKey of 8-(difluoromethoxy)-9-ethyl-6-fluoro-7-(4-pyrimidin-2-ylpiperazin-1-yl)thieno[2,3-b]quinoline-3,4-dione?
The InChIKey is YCUWTMULKAYEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O3S/c1-2-30-16-12(18(32)15-14(31)11-34-20(15)30)10-13(23)17(19(16)33-21(24)25)28-6-8-29(9-7-28)22-26-4-3-5-27-22/h3-5,10,21H,2,6-9,11H2,1H3.
What are the key properties of 8-(difluoromethoxy)-9-ethyl-6-fluoro-7-(4-pyrimidin-2-ylpiperazin-1-yl)thieno[2,3-b]quinoline-3,4-dione?
8-(difluoromethoxy)-9-ethyl-6-fluoro-7-(4-pyrimidin-2-ylpiperazin-1-yl)thieno[2,3-b]quinoline-3,4-dione has a molecular weight of 491.50 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(difluoromethoxy)-9-ethyl-6-fluoro-7-(4-pyrimidin-2-ylpiperazin-1-yl)thieno[2,3-b]quinoline-3,4-dione is sourced from PubChem (CID 58826418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).