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

C27H26N6O2S — CID 54754764

IUPACN-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-(ethylamino)thieno[2,3-b]pyrazine-6-carboxamide
SMILESCCNc1c(C(=O)Nc2cc(NC(=O)c3cccc(C(C)(C)C#N)c3)ccc2C)sc2nccnc12
InChIInChI=1S/C27H26N6O2S/c1-5-29-21-22-26(31-12-11-30-22)36-23(21)25(35)33-20-14-19(10-9-16(20)2)32-24(34)17-7-6-8-18(13-17)27(3,4)15-28/h6-14,29H,5H2,1-4H3,(H,32,34)(H,33,35)
InChIKeyPMCSOLTXNQGFGJ-UHFFFAOYSA-N
MW498.61 g/mol
LogP5.74
Rot. Bonds7

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

N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-(ethylamino)thieno[2,3-b]pyrazine-6-carboxamide (PubChem CID 54754764) has the molecular formula C27H26N6O2S and a molecular weight of 498.61 g/mol. Its IUPAC name is N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-(ethylamino)thieno[2,3-b]pyrazine-6-carboxamide.

Molecular Properties

Compound NameN-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-(ethylamino)thieno[2,3-b]pyrazine-6-carboxamide
PubChem CID54754764
Molecular FormulaC27H26N6O2S
Molecular Weight498.61 g/mol
Exact Mass498.18
IUPAC NameN-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-(ethylamino)thieno[2,3-b]pyrazine-6-carboxamide
SMILESCCNc1c(C(=O)Nc2cc(NC(=O)c3cccc(C(C)(C)C#N)c3)ccc2C)sc2nccnc12
InChIInChI=1S/C27H26N6O2S/c1-5-29-21-22-26(31-12-11-30-22)36-23(21)25(35)33-20-14-19(10-9-16(20)2)32-24(34)17-7-6-8-18(13-17)27(3,4)15-28/h6-14,29H,5H2,1-4H3,(H,32,34)(H,33,35)
InChIKeyPMCSOLTXNQGFGJ-UHFFFAOYSA-N
XLogP5.74
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-(ethylamino)thieno[2,3-b]pyrazine-6-carboxamide?
The IUPAC name of N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-(ethylamino)thieno[2,3-b]pyrazine-6-carboxamide (CID 54754764) is N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-(ethylamino)thieno[2,3-b]pyrazine-6-carboxamide.
What is the SMILES notation for N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-(ethylamino)thieno[2,3-b]pyrazine-6-carboxamide?
The canonical SMILES for N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-(ethylamino)thieno[2,3-b]pyrazine-6-carboxamide is CCNc1c(C(=O)Nc2cc(NC(=O)c3cccc(C(C)(C)C#N)c3)ccc2C)sc2nccnc12.
What is the InChIKey of N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-(ethylamino)thieno[2,3-b]pyrazine-6-carboxamide?
The InChIKey is PMCSOLTXNQGFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2S/c1-5-29-21-22-26(31-12-11-30-22)36-23(21)25(35)33-20-14-19(10-9-16(20)2)32-24(34)17-7-6-8-18(13-17)27(3,4)15-28/h6-14,29H,5H2,1-4H3,(H,32,34)(H,33,35).
What are the key properties of N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-(ethylamino)thieno[2,3-b]pyrazine-6-carboxamide?
N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-(ethylamino)thieno[2,3-b]pyrazine-6-carboxamide has a molecular weight of 498.61 g/mol, XLogP of 5.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-(ethylamino)thieno[2,3-b]pyrazine-6-carboxamide is sourced from PubChem (CID 54754764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).