1-(5-bromo-2-pyridinyl)-3-[2-(9-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea

C19H15BrFN5OS — CID 3003040

IUPAC1-(5-bromo-2-pyridinyl)-3-[2-(9-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea
SMILESO=c1c2cccn2c2c(F)cccc2n1CCNC(=S)Nc1ccc(Br)cn1
InChIInChI=1S/C19H15BrFN5OS/c20-12-6-7-16(23-11-12)24-19(28)22-8-10-26-14-4-1-3-13(21)17(14)25-9-2-5-15(25)18(26)27/h1-7,9,11H,8,10H2,(H2,22,23,24,28)
InChIKeyZBBQEKIXWQOPJQ-UHFFFAOYSA-N
MW460.33 g/mol
LogP3.54
Rot. Bonds4

About 1-(5-bromo-2-pyridinyl)-3-[2-(9-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea

1-(5-bromo-2-pyridinyl)-3-[2-(9-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea (PubChem CID 3003040) has the molecular formula C19H15BrFN5OS and a molecular weight of 460.33 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-[2-(9-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-[2-(9-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea
PubChem CID3003040
Molecular FormulaC19H15BrFN5OS
Molecular Weight460.33 g/mol
Exact Mass459.02
IUPAC Name1-(5-bromo-2-pyridinyl)-3-[2-(9-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea
SMILESO=c1c2cccn2c2c(F)cccc2n1CCNC(=S)Nc1ccc(Br)cn1
InChIInChI=1S/C19H15BrFN5OS/c20-12-6-7-16(23-11-12)24-19(28)22-8-10-26-14-4-1-3-13(21)17(14)25-9-2-5-15(25)18(26)27/h1-7,9,11H,8,10H2,(H2,22,23,24,28)
InChIKeyZBBQEKIXWQOPJQ-UHFFFAOYSA-N
XLogP3.54
TPSA63.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[2-(9-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[2-(9-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea (CID 3003040) is 1-(5-bromo-2-pyridinyl)-3-[2-(9-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-[2-(9-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-[2-(9-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea is O=c1c2cccn2c2c(F)cccc2n1CCNC(=S)Nc1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-[2-(9-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea?
The InChIKey is ZBBQEKIXWQOPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrFN5OS/c20-12-6-7-16(23-11-12)24-19(28)22-8-10-26-14-4-1-3-13(21)17(14)25-9-2-5-15(25)18(26)27/h1-7,9,11H,8,10H2,(H2,22,23,24,28).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-[2-(9-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea?
1-(5-bromo-2-pyridinyl)-3-[2-(9-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea has a molecular weight of 460.33 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-[2-(9-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea is sourced from PubChem (CID 3003040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).