1-(1-benzothiophen-5-yl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea

C21H16N6OS — CID 164612837

IUPAC1-(1-benzothiophen-5-yl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea
SMILESCn1cc(-c2cnc3ccc(NC(=O)Nc4ccc5sccc5c4)cc3n2)cn1
InChIInChI=1S/C21H16N6OS/c1-27-12-14(10-23-27)19-11-22-17-4-2-16(9-18(17)26-19)25-21(28)24-15-3-5-20-13(8-15)6-7-29-20/h2-12H,1H3,(H2,24,25,28)
InChIKeyVONZLGWQIFZAOS-UHFFFAOYSA-N
MW400.47 g/mol
LogP4.89
Rot. Bonds3

About 1-(1-benzothiophen-5-yl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea

1-(1-benzothiophen-5-yl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea (PubChem CID 164612837) has the molecular formula C21H16N6OS and a molecular weight of 400.47 g/mol. Its IUPAC name is 1-(1-benzothiophen-5-yl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea.

Molecular Properties

Compound Name1-(1-benzothiophen-5-yl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea
PubChem CID164612837
Molecular FormulaC21H16N6OS
Molecular Weight400.47 g/mol
Exact Mass400.11
IUPAC Name1-(1-benzothiophen-5-yl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea
SMILESCn1cc(-c2cnc3ccc(NC(=O)Nc4ccc5sccc5c4)cc3n2)cn1
InChIInChI=1S/C21H16N6OS/c1-27-12-14(10-23-27)19-11-22-17-4-2-16(9-18(17)26-19)25-21(28)24-15-3-5-20-13(8-15)6-7-29-20/h2-12H,1H3,(H2,24,25,28)
InChIKeyVONZLGWQIFZAOS-UHFFFAOYSA-N
XLogP4.89
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-5-yl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea?
The IUPAC name of 1-(1-benzothiophen-5-yl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea (CID 164612837) is 1-(1-benzothiophen-5-yl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea.
What is the SMILES notation for 1-(1-benzothiophen-5-yl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea?
The canonical SMILES for 1-(1-benzothiophen-5-yl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea is Cn1cc(-c2cnc3ccc(NC(=O)Nc4ccc5sccc5c4)cc3n2)cn1.
What is the InChIKey of 1-(1-benzothiophen-5-yl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea?
The InChIKey is VONZLGWQIFZAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6OS/c1-27-12-14(10-23-27)19-11-22-17-4-2-16(9-18(17)26-19)25-21(28)24-15-3-5-20-13(8-15)6-7-29-20/h2-12H,1H3,(H2,24,25,28).
What are the key properties of 1-(1-benzothiophen-5-yl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea?
1-(1-benzothiophen-5-yl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea has a molecular weight of 400.47 g/mol, XLogP of 4.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-5-yl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]urea is sourced from PubChem (CID 164612837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).