3-[(2S)-2-ethylpyrrolidin-1-yl]-8-oxo-5-(1,3-thiazol-2-yl)pyrido[2,3-b]pyrazine-7-carboxylic acid

C17H17N5O3S — CID 58245872

IUPAC3-[(2S)-2-ethylpyrrolidin-1-yl]-8-oxo-5-(1,3-thiazol-2-yl)pyrido[2,3-b]pyrazine-7-carboxylic acid
SMILESCC[C@H]1CCCN1c1cnc2c(=O)c(C(=O)O)cn(-c3nccs3)c2n1
InChIInChI=1S/C17H17N5O3S/c1-2-10-4-3-6-21(10)12-8-19-13-14(23)11(16(24)25)9-22(15(13)20-12)17-18-5-7-26-17/h5,7-10H,2-4,6H2,1H3,(H,24,25)/t10-/m0/s1
InChIKeyBGEUGGPRUZOONX-JTQLQIEISA-N
MW371.42 g/mol
LogP2.31
Rot. Bonds4

About 3-[(2S)-2-ethylpyrrolidin-1-yl]-8-oxo-5-(1,3-thiazol-2-yl)pyrido[2,3-b]pyrazine-7-carboxylic acid

3-[(2S)-2-ethylpyrrolidin-1-yl]-8-oxo-5-(1,3-thiazol-2-yl)pyrido[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 58245872) has the molecular formula C17H17N5O3S and a molecular weight of 371.42 g/mol. Its IUPAC name is 3-[(2S)-2-ethylpyrrolidin-1-yl]-8-oxo-5-(1,3-thiazol-2-yl)pyrido[2,3-b]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name3-[(2S)-2-ethylpyrrolidin-1-yl]-8-oxo-5-(1,3-thiazol-2-yl)pyrido[2,3-b]pyrazine-7-carboxylic acid
PubChem CID58245872
Molecular FormulaC17H17N5O3S
Molecular Weight371.42 g/mol
Exact Mass371.11
IUPAC Name3-[(2S)-2-ethylpyrrolidin-1-yl]-8-oxo-5-(1,3-thiazol-2-yl)pyrido[2,3-b]pyrazine-7-carboxylic acid
SMILESCC[C@H]1CCCN1c1cnc2c(=O)c(C(=O)O)cn(-c3nccs3)c2n1
InChIInChI=1S/C17H17N5O3S/c1-2-10-4-3-6-21(10)12-8-19-13-14(23)11(16(24)25)9-22(15(13)20-12)17-18-5-7-26-17/h5,7-10H,2-4,6H2,1H3,(H,24,25)/t10-/m0/s1
InChIKeyBGEUGGPRUZOONX-JTQLQIEISA-N
XLogP2.31
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-ethylpyrrolidin-1-yl]-8-oxo-5-(1,3-thiazol-2-yl)pyrido[2,3-b]pyrazine-7-carboxylic acid?
The IUPAC name of 3-[(2S)-2-ethylpyrrolidin-1-yl]-8-oxo-5-(1,3-thiazol-2-yl)pyrido[2,3-b]pyrazine-7-carboxylic acid (CID 58245872) is 3-[(2S)-2-ethylpyrrolidin-1-yl]-8-oxo-5-(1,3-thiazol-2-yl)pyrido[2,3-b]pyrazine-7-carboxylic acid.
What is the SMILES notation for 3-[(2S)-2-ethylpyrrolidin-1-yl]-8-oxo-5-(1,3-thiazol-2-yl)pyrido[2,3-b]pyrazine-7-carboxylic acid?
The canonical SMILES for 3-[(2S)-2-ethylpyrrolidin-1-yl]-8-oxo-5-(1,3-thiazol-2-yl)pyrido[2,3-b]pyrazine-7-carboxylic acid is CC[C@H]1CCCN1c1cnc2c(=O)c(C(=O)O)cn(-c3nccs3)c2n1.
What is the InChIKey of 3-[(2S)-2-ethylpyrrolidin-1-yl]-8-oxo-5-(1,3-thiazol-2-yl)pyrido[2,3-b]pyrazine-7-carboxylic acid?
The InChIKey is BGEUGGPRUZOONX-JTQLQIEISA-N. The full InChI is InChI=1S/C17H17N5O3S/c1-2-10-4-3-6-21(10)12-8-19-13-14(23)11(16(24)25)9-22(15(13)20-12)17-18-5-7-26-17/h5,7-10H,2-4,6H2,1H3,(H,24,25)/t10-/m0/s1.
What are the key properties of 3-[(2S)-2-ethylpyrrolidin-1-yl]-8-oxo-5-(1,3-thiazol-2-yl)pyrido[2,3-b]pyrazine-7-carboxylic acid?
3-[(2S)-2-ethylpyrrolidin-1-yl]-8-oxo-5-(1,3-thiazol-2-yl)pyrido[2,3-b]pyrazine-7-carboxylic acid has a molecular weight of 371.42 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-ethylpyrrolidin-1-yl]-8-oxo-5-(1,3-thiazol-2-yl)pyrido[2,3-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 58245872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).