1-(5-bromo-2-pyridinyl)-3-[2-(7,9-difluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea

C19H14BrF2N5OS — CID 3003041

IUPAC1-(5-bromo-2-pyridinyl)-3-[2-(7,9-difluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea
SMILESO=c1c2cccn2c2c(F)cc(F)cc2n1CCNC(=S)Nc1ccc(Br)cn1
InChIInChI=1S/C19H14BrF2N5OS/c20-11-3-4-16(24-10-11)25-19(29)23-5-7-27-15-9-12(21)8-13(22)17(15)26-6-1-2-14(26)18(27)28/h1-4,6,8-10H,5,7H2,(H2,23,24,25,29)
InChIKeyWMPFAYZWJLDESC-UHFFFAOYSA-N
MW478.32 g/mol
LogP3.68
Rot. Bonds4

About 1-(5-bromo-2-pyridinyl)-3-[2-(7,9-difluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea

1-(5-bromo-2-pyridinyl)-3-[2-(7,9-difluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea (PubChem CID 3003041) has the molecular formula C19H14BrF2N5OS and a molecular weight of 478.32 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-[2-(7,9-difluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-[2-(7,9-difluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea
PubChem CID3003041
Molecular FormulaC19H14BrF2N5OS
Molecular Weight478.32 g/mol
Exact Mass477.01
IUPAC Name1-(5-bromo-2-pyridinyl)-3-[2-(7,9-difluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea
SMILESO=c1c2cccn2c2c(F)cc(F)cc2n1CCNC(=S)Nc1ccc(Br)cn1
InChIInChI=1S/C19H14BrF2N5OS/c20-11-3-4-16(24-10-11)25-19(29)23-5-7-27-15-9-12(21)8-13(22)17(15)26-6-1-2-14(26)18(27)28/h1-4,6,8-10H,5,7H2,(H2,23,24,25,29)
InChIKeyWMPFAYZWJLDESC-UHFFFAOYSA-N
XLogP3.68
TPSA63.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.32
LogP ≤ 53.68
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-(7,9-difluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[2-(7,9-difluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea (CID 3003041) is 1-(5-bromo-2-pyridinyl)-3-[2-(7,9-difluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-[2-(7,9-difluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-[2-(7,9-difluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea is O=c1c2cccn2c2c(F)cc(F)cc2n1CCNC(=S)Nc1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-[2-(7,9-difluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea?
The InChIKey is WMPFAYZWJLDESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrF2N5OS/c20-11-3-4-16(24-10-11)25-19(29)23-5-7-27-15-9-12(21)8-13(22)17(15)26-6-1-2-14(26)18(27)28/h1-4,6,8-10H,5,7H2,(H2,23,24,25,29).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-[2-(7,9-difluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea?
1-(5-bromo-2-pyridinyl)-3-[2-(7,9-difluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea has a molecular weight of 478.32 g/mol, XLogP of 3.68, 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-(7,9-difluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea is sourced from PubChem (CID 3003041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).