1-(4-bromo-2-fluorophenyl)-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione

C19H15BrFNO2S — CID 4001840

IUPAC1-(4-bromo-2-fluorophenyl)-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
SMILESO=C1CCCC2=C1C(c1cccs1)CC(=O)N2c1ccc(Br)cc1F
InChIInChI=1S/C19H15BrFNO2S/c20-11-6-7-14(13(21)9-11)22-15-3-1-4-16(23)19(15)12(10-18(22)24)17-5-2-8-25-17/h2,5-9,12H,1,3-4,10H2
InChIKeyAEDFYJGBWKBISO-UHFFFAOYSA-N
MW420.30 g/mol
LogP5.18
Rot. Bonds2

About 1-(4-bromo-2-fluorophenyl)-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione

1-(4-bromo-2-fluorophenyl)-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione (PubChem CID 4001840) has the molecular formula C19H15BrFNO2S and a molecular weight of 420.30 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
PubChem CID4001840
Molecular FormulaC19H15BrFNO2S
Molecular Weight420.30 g/mol
Exact Mass419.00
IUPAC Name1-(4-bromo-2-fluorophenyl)-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
SMILESO=C1CCCC2=C1C(c1cccs1)CC(=O)N2c1ccc(Br)cc1F
InChIInChI=1S/C19H15BrFNO2S/c20-11-6-7-14(13(21)9-11)22-15-3-1-4-16(23)19(15)12(10-18(22)24)17-5-2-8-25-17/h2,5-9,12H,1,3-4,10H2
InChIKeyAEDFYJGBWKBISO-UHFFFAOYSA-N
XLogP5.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.30
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione (CID 4001840) is 1-(4-bromo-2-fluorophenyl)-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione is O=C1CCCC2=C1C(c1cccs1)CC(=O)N2c1ccc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione?
The InChIKey is AEDFYJGBWKBISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrFNO2S/c20-11-6-7-14(13(21)9-11)22-15-3-1-4-16(23)19(15)12(10-18(22)24)17-5-2-8-25-17/h2,5-9,12H,1,3-4,10H2.
What are the key properties of 1-(4-bromo-2-fluorophenyl)-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione?
1-(4-bromo-2-fluorophenyl)-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione has a molecular weight of 420.30 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione is sourced from PubChem (CID 4001840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).