1-ethyl-3-[3-(2-thiophen-3-ylethynyl)pyrido[2,3-b]pyrazin-6-yl]urea

C16H13N5OS — CID 16666578

IUPAC1-ethyl-3-[3-(2-thiophen-3-ylethynyl)pyrido[2,3-b]pyrazin-6-yl]urea
SMILESCCNC(=O)Nc1ccc2ncc(C#Cc3ccsc3)nc2n1
InChIInChI=1S/C16H13N5OS/c1-2-17-16(22)21-14-6-5-13-15(20-14)19-12(9-18-13)4-3-11-7-8-23-10-11/h5-10H,2H2,1H3,(H2,17,19,20,21,22)
InChIKeyNSHMETNGGPRFQD-UHFFFAOYSA-N
MW323.38 g/mol
LogP2.63
Rot. Bonds2

About 1-ethyl-3-[3-(2-thiophen-3-ylethynyl)pyrido[2,3-b]pyrazin-6-yl]urea

1-ethyl-3-[3-(2-thiophen-3-ylethynyl)pyrido[2,3-b]pyrazin-6-yl]urea (PubChem CID 16666578) has the molecular formula C16H13N5OS and a molecular weight of 323.38 g/mol. Its IUPAC name is 1-ethyl-3-[3-(2-thiophen-3-ylethynyl)pyrido[2,3-b]pyrazin-6-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[3-(2-thiophen-3-ylethynyl)pyrido[2,3-b]pyrazin-6-yl]urea
PubChem CID16666578
Molecular FormulaC16H13N5OS
Molecular Weight323.38 g/mol
Exact Mass323.08
IUPAC Name1-ethyl-3-[3-(2-thiophen-3-ylethynyl)pyrido[2,3-b]pyrazin-6-yl]urea
SMILESCCNC(=O)Nc1ccc2ncc(C#Cc3ccsc3)nc2n1
InChIInChI=1S/C16H13N5OS/c1-2-17-16(22)21-14-6-5-13-15(20-14)19-12(9-18-13)4-3-11-7-8-23-10-11/h5-10H,2H2,1H3,(H2,17,19,20,21,22)
InChIKeyNSHMETNGGPRFQD-UHFFFAOYSA-N
XLogP2.63
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(2-thiophen-3-ylethynyl)pyrido[2,3-b]pyrazin-6-yl]urea?
The IUPAC name of 1-ethyl-3-[3-(2-thiophen-3-ylethynyl)pyrido[2,3-b]pyrazin-6-yl]urea (CID 16666578) is 1-ethyl-3-[3-(2-thiophen-3-ylethynyl)pyrido[2,3-b]pyrazin-6-yl]urea.
What is the SMILES notation for 1-ethyl-3-[3-(2-thiophen-3-ylethynyl)pyrido[2,3-b]pyrazin-6-yl]urea?
The canonical SMILES for 1-ethyl-3-[3-(2-thiophen-3-ylethynyl)pyrido[2,3-b]pyrazin-6-yl]urea is CCNC(=O)Nc1ccc2ncc(C#Cc3ccsc3)nc2n1.
What is the InChIKey of 1-ethyl-3-[3-(2-thiophen-3-ylethynyl)pyrido[2,3-b]pyrazin-6-yl]urea?
The InChIKey is NSHMETNGGPRFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5OS/c1-2-17-16(22)21-14-6-5-13-15(20-14)19-12(9-18-13)4-3-11-7-8-23-10-11/h5-10H,2H2,1H3,(H2,17,19,20,21,22).
What are the key properties of 1-ethyl-3-[3-(2-thiophen-3-ylethynyl)pyrido[2,3-b]pyrazin-6-yl]urea?
1-ethyl-3-[3-(2-thiophen-3-ylethynyl)pyrido[2,3-b]pyrazin-6-yl]urea has a molecular weight of 323.38 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(2-thiophen-3-ylethynyl)pyrido[2,3-b]pyrazin-6-yl]urea is sourced from PubChem (CID 16666578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).