7-amino-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide

C25H22N6O2S — CID 54589391

IUPAC7-amino-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide
SMILESCc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1NC(=O)c1sc2nccnc2c1N
InChIInChI=1S/C25H22N6O2S/c1-14-7-8-17(30-22(32)15-5-4-6-16(11-15)25(2,3)13-26)12-18(14)31-23(33)21-19(27)20-24(34-21)29-10-9-28-20/h4-12H,27H2,1-3H3,(H,30,32)(H,31,33)
InChIKeyFSQYBBCWRAYXOZ-UHFFFAOYSA-N
MW470.56 g/mol
LogP4.89
Rot. Bonds5

About 7-amino-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide

7-amino-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide (PubChem CID 54589391) has the molecular formula C25H22N6O2S and a molecular weight of 470.56 g/mol. Its IUPAC name is 7-amino-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide.

Molecular Properties

Compound Name7-amino-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide
PubChem CID54589391
Molecular FormulaC25H22N6O2S
Molecular Weight470.56 g/mol
Exact Mass470.15
IUPAC Name7-amino-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide
SMILESCc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1NC(=O)c1sc2nccnc2c1N
InChIInChI=1S/C25H22N6O2S/c1-14-7-8-17(30-22(32)15-5-4-6-16(11-15)25(2,3)13-26)12-18(14)31-23(33)21-19(27)20-24(34-21)29-10-9-28-20/h4-12H,27H2,1-3H3,(H,30,32)(H,31,33)
InChIKeyFSQYBBCWRAYXOZ-UHFFFAOYSA-N
XLogP4.89
TPSA133.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-amino-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide?
The IUPAC name of 7-amino-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide (CID 54589391) is 7-amino-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide.
What is the SMILES notation for 7-amino-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide?
The canonical SMILES for 7-amino-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide is Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1NC(=O)c1sc2nccnc2c1N.
What is the InChIKey of 7-amino-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide?
The InChIKey is FSQYBBCWRAYXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2S/c1-14-7-8-17(30-22(32)15-5-4-6-16(11-15)25(2,3)13-26)12-18(14)31-23(33)21-19(27)20-24(34-21)29-10-9-28-20/h4-12H,27H2,1-3H3,(H,30,32)(H,31,33).
What are the key properties of 7-amino-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide?
7-amino-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide has a molecular weight of 470.56 g/mol, XLogP of 4.89, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide is sourced from PubChem (CID 54589391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).