1-[6-(2-acetyl-2,3-dihydrothiophen-5-yl)pyrido[2,3-b]pyrazin-3-yl]-3-ethylthiourea

C16H17N5OS2 — CID 88544324

IUPAC1-[6-(2-acetyl-2,3-dihydrothiophen-5-yl)pyrido[2,3-b]pyrazin-3-yl]-3-ethylthiourea
SMILESCCNC(=S)Nc1cnc2ccc(C3=CCC(C(C)=O)S3)nc2n1
InChIInChI=1S/C16H17N5OS2/c1-3-17-16(23)21-14-8-18-11-5-4-10(19-15(11)20-14)13-7-6-12(24-13)9(2)22/h4-5,7-8,12H,3,6H2,1-2H3,(H2,17,19,20,21,23)
InChIKeyWFIUWQDSSYZILY-UHFFFAOYSA-N
MW359.48 g/mol
LogP2.77
Rot. Bonds4

About 1-[6-(2-acetyl-2,3-dihydrothiophen-5-yl)pyrido[2,3-b]pyrazin-3-yl]-3-ethylthiourea

1-[6-(2-acetyl-2,3-dihydrothiophen-5-yl)pyrido[2,3-b]pyrazin-3-yl]-3-ethylthiourea (PubChem CID 88544324) has the molecular formula C16H17N5OS2 and a molecular weight of 359.48 g/mol. Its IUPAC name is 1-[6-(2-acetyl-2,3-dihydrothiophen-5-yl)pyrido[2,3-b]pyrazin-3-yl]-3-ethylthiourea.

Molecular Properties

Compound Name1-[6-(2-acetyl-2,3-dihydrothiophen-5-yl)pyrido[2,3-b]pyrazin-3-yl]-3-ethylthiourea
PubChem CID88544324
Molecular FormulaC16H17N5OS2
Molecular Weight359.48 g/mol
Exact Mass359.09
IUPAC Name1-[6-(2-acetyl-2,3-dihydrothiophen-5-yl)pyrido[2,3-b]pyrazin-3-yl]-3-ethylthiourea
SMILESCCNC(=S)Nc1cnc2ccc(C3=CCC(C(C)=O)S3)nc2n1
InChIInChI=1S/C16H17N5OS2/c1-3-17-16(23)21-14-8-18-11-5-4-10(19-15(11)20-14)13-7-6-12(24-13)9(2)22/h4-5,7-8,12H,3,6H2,1-2H3,(H2,17,19,20,21,23)
InChIKeyWFIUWQDSSYZILY-UHFFFAOYSA-N
XLogP2.77
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[6-(2-acetyl-2,3-dihydrothiophen-5-yl)pyrido[2,3-b]pyrazin-3-yl]-3-ethylthiourea?
The IUPAC name of 1-[6-(2-acetyl-2,3-dihydrothiophen-5-yl)pyrido[2,3-b]pyrazin-3-yl]-3-ethylthiourea (CID 88544324) is 1-[6-(2-acetyl-2,3-dihydrothiophen-5-yl)pyrido[2,3-b]pyrazin-3-yl]-3-ethylthiourea.
What is the SMILES notation for 1-[6-(2-acetyl-2,3-dihydrothiophen-5-yl)pyrido[2,3-b]pyrazin-3-yl]-3-ethylthiourea?
The canonical SMILES for 1-[6-(2-acetyl-2,3-dihydrothiophen-5-yl)pyrido[2,3-b]pyrazin-3-yl]-3-ethylthiourea is CCNC(=S)Nc1cnc2ccc(C3=CCC(C(C)=O)S3)nc2n1.
What is the InChIKey of 1-[6-(2-acetyl-2,3-dihydrothiophen-5-yl)pyrido[2,3-b]pyrazin-3-yl]-3-ethylthiourea?
The InChIKey is WFIUWQDSSYZILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS2/c1-3-17-16(23)21-14-8-18-11-5-4-10(19-15(11)20-14)13-7-6-12(24-13)9(2)22/h4-5,7-8,12H,3,6H2,1-2H3,(H2,17,19,20,21,23).
What are the key properties of 1-[6-(2-acetyl-2,3-dihydrothiophen-5-yl)pyrido[2,3-b]pyrazin-3-yl]-3-ethylthiourea?
1-[6-(2-acetyl-2,3-dihydrothiophen-5-yl)pyrido[2,3-b]pyrazin-3-yl]-3-ethylthiourea has a molecular weight of 359.48 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-acetyl-2,3-dihydrothiophen-5-yl)pyrido[2,3-b]pyrazin-3-yl]-3-ethylthiourea is sourced from PubChem (CID 88544324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).