2-chloro-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[2,3-b]pyrazine-6-carboxamide

C22H14ClF3N4O2S — CID 86680175

IUPAC2-chloro-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[2,3-b]pyrazine-6-carboxamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1cc2nc(Cl)cnc2s1
InChIInChI=1S/C22H14ClF3N4O2S/c1-11-5-6-14(28-19(31)12-3-2-4-13(7-12)22(24,25)26)8-15(11)30-20(32)17-9-16-21(33-17)27-10-18(23)29-16/h2-10H,1H3,(H,28,31)(H,30,32)
InChIKeyRGZOBGBNPDRRPU-UHFFFAOYSA-N
MW490.89 g/mol
LogP6.18
Rot. Bonds4

About 2-chloro-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[2,3-b]pyrazine-6-carboxamide

2-chloro-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[2,3-b]pyrazine-6-carboxamide (PubChem CID 86680175) has the molecular formula C22H14ClF3N4O2S and a molecular weight of 490.89 g/mol. Its IUPAC name is 2-chloro-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[2,3-b]pyrazine-6-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[2,3-b]pyrazine-6-carboxamide
PubChem CID86680175
Molecular FormulaC22H14ClF3N4O2S
Molecular Weight490.89 g/mol
Exact Mass490.05
IUPAC Name2-chloro-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[2,3-b]pyrazine-6-carboxamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1cc2nc(Cl)cnc2s1
InChIInChI=1S/C22H14ClF3N4O2S/c1-11-5-6-14(28-19(31)12-3-2-4-13(7-12)22(24,25)26)8-15(11)30-20(32)17-9-16-21(33-17)27-10-18(23)29-16/h2-10H,1H3,(H,28,31)(H,30,32)
InChIKeyRGZOBGBNPDRRPU-UHFFFAOYSA-N
XLogP6.18
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.89
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[2,3-b]pyrazine-6-carboxamide?
The IUPAC name of 2-chloro-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[2,3-b]pyrazine-6-carboxamide (CID 86680175) is 2-chloro-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[2,3-b]pyrazine-6-carboxamide.
What is the SMILES notation for 2-chloro-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[2,3-b]pyrazine-6-carboxamide?
The canonical SMILES for 2-chloro-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[2,3-b]pyrazine-6-carboxamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1cc2nc(Cl)cnc2s1.
What is the InChIKey of 2-chloro-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[2,3-b]pyrazine-6-carboxamide?
The InChIKey is RGZOBGBNPDRRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N4O2S/c1-11-5-6-14(28-19(31)12-3-2-4-13(7-12)22(24,25)26)8-15(11)30-20(32)17-9-16-21(33-17)27-10-18(23)29-16/h2-10H,1H3,(H,28,31)(H,30,32).
What are the key properties of 2-chloro-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[2,3-b]pyrazine-6-carboxamide?
2-chloro-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[2,3-b]pyrazine-6-carboxamide has a molecular weight of 490.89 g/mol, XLogP of 6.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[2,3-b]pyrazine-6-carboxamide is sourced from PubChem (CID 86680175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).