3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)thieno[2,3-b]pyrazine-6-carboxylic acid

C20H20FN3O2S — CID 70659529

IUPAC3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)thieno[2,3-b]pyrazine-6-carboxylic acid
SMILESCN(c1nc2sc(C(=O)O)cc2nc1-c1ccc(F)cc1)C1CCCCC1
InChIInChI=1S/C20H20FN3O2S/c1-24(14-5-3-2-4-6-14)18-17(12-7-9-13(21)10-8-12)22-15-11-16(20(25)26)27-19(15)23-18/h7-11,14H,2-6H2,1H3,(H,25,26)
InChIKeyHCDITCHORSFQHX-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.96
Rot. Bonds4

About 3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)thieno[2,3-b]pyrazine-6-carboxylic acid

3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)thieno[2,3-b]pyrazine-6-carboxylic acid (PubChem CID 70659529) has the molecular formula C20H20FN3O2S and a molecular weight of 385.46 g/mol. Its IUPAC name is 3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)thieno[2,3-b]pyrazine-6-carboxylic acid.

Molecular Properties

Compound Name3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)thieno[2,3-b]pyrazine-6-carboxylic acid
PubChem CID70659529
Molecular FormulaC20H20FN3O2S
Molecular Weight385.46 g/mol
Exact Mass385.13
IUPAC Name3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)thieno[2,3-b]pyrazine-6-carboxylic acid
SMILESCN(c1nc2sc(C(=O)O)cc2nc1-c1ccc(F)cc1)C1CCCCC1
InChIInChI=1S/C20H20FN3O2S/c1-24(14-5-3-2-4-6-14)18-17(12-7-9-13(21)10-8-12)22-15-11-16(20(25)26)27-19(15)23-18/h7-11,14H,2-6H2,1H3,(H,25,26)
InChIKeyHCDITCHORSFQHX-UHFFFAOYSA-N
XLogP4.96
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)thieno[2,3-b]pyrazine-6-carboxylic acid?
The IUPAC name of 3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)thieno[2,3-b]pyrazine-6-carboxylic acid (CID 70659529) is 3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)thieno[2,3-b]pyrazine-6-carboxylic acid.
What is the SMILES notation for 3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)thieno[2,3-b]pyrazine-6-carboxylic acid?
The canonical SMILES for 3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)thieno[2,3-b]pyrazine-6-carboxylic acid is CN(c1nc2sc(C(=O)O)cc2nc1-c1ccc(F)cc1)C1CCCCC1.
What is the InChIKey of 3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)thieno[2,3-b]pyrazine-6-carboxylic acid?
The InChIKey is HCDITCHORSFQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2S/c1-24(14-5-3-2-4-6-14)18-17(12-7-9-13(21)10-8-12)22-15-11-16(20(25)26)27-19(15)23-18/h7-11,14H,2-6H2,1H3,(H,25,26).
What are the key properties of 3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)thieno[2,3-b]pyrazine-6-carboxylic acid?
3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)thieno[2,3-b]pyrazine-6-carboxylic acid has a molecular weight of 385.46 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)thieno[2,3-b]pyrazine-6-carboxylic acid is sourced from PubChem (CID 70659529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).