N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-pyridin-4-ylthieno[2,3-b]pyrazine-6-carboxamide

C30H24N6O2S — CID 89457316

IUPACN-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-pyridin-4-ylthieno[2,3-b]pyrazine-6-carboxamide
SMILESCc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1NC(=O)c1cc2nc(-c3ccncc3)cnc2s1
InChIInChI=1S/C30H24N6O2S/c1-18-7-8-22(34-27(37)20-5-4-6-21(13-20)30(2,3)17-31)14-23(18)36-28(38)26-15-24-29(39-26)33-16-25(35-24)19-9-11-32-12-10-19/h4-16H,1-3H3,(H,34,37)(H,36,38)
InChIKeyWLJYCHQBAIVSGH-UHFFFAOYSA-N
MW532.63 g/mol
LogP6.37
Rot. Bonds6

About N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-pyridin-4-ylthieno[2,3-b]pyrazine-6-carboxamide

N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-pyridin-4-ylthieno[2,3-b]pyrazine-6-carboxamide (PubChem CID 89457316) has the molecular formula C30H24N6O2S and a molecular weight of 532.63 g/mol. Its IUPAC name is N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-pyridin-4-ylthieno[2,3-b]pyrazine-6-carboxamide.

Molecular Properties

Compound NameN-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-pyridin-4-ylthieno[2,3-b]pyrazine-6-carboxamide
PubChem CID89457316
Molecular FormulaC30H24N6O2S
Molecular Weight532.63 g/mol
Exact Mass532.17
IUPAC NameN-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-pyridin-4-ylthieno[2,3-b]pyrazine-6-carboxamide
SMILESCc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1NC(=O)c1cc2nc(-c3ccncc3)cnc2s1
InChIInChI=1S/C30H24N6O2S/c1-18-7-8-22(34-27(37)20-5-4-6-21(13-20)30(2,3)17-31)14-23(18)36-28(38)26-15-24-29(39-26)33-16-25(35-24)19-9-11-32-12-10-19/h4-16H,1-3H3,(H,34,37)(H,36,38)
InChIKeyWLJYCHQBAIVSGH-UHFFFAOYSA-N
XLogP6.37
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.63
LogP ≤ 56.37
H-Bond Donors ≤ 52
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]-2-pyridin-4-ylthieno[2,3-b]pyrazine-6-carboxamide?
The IUPAC name of N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-pyridin-4-ylthieno[2,3-b]pyrazine-6-carboxamide (CID 89457316) is N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-pyridin-4-ylthieno[2,3-b]pyrazine-6-carboxamide.
What is the SMILES notation for N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-pyridin-4-ylthieno[2,3-b]pyrazine-6-carboxamide?
The canonical SMILES for N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-pyridin-4-ylthieno[2,3-b]pyrazine-6-carboxamide is Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1NC(=O)c1cc2nc(-c3ccncc3)cnc2s1.
What is the InChIKey of N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-pyridin-4-ylthieno[2,3-b]pyrazine-6-carboxamide?
The InChIKey is WLJYCHQBAIVSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N6O2S/c1-18-7-8-22(34-27(37)20-5-4-6-21(13-20)30(2,3)17-31)14-23(18)36-28(38)26-15-24-29(39-26)33-16-25(35-24)19-9-11-32-12-10-19/h4-16H,1-3H3,(H,34,37)(H,36,38).
What are the key properties of N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-pyridin-4-ylthieno[2,3-b]pyrazine-6-carboxamide?
N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-pyridin-4-ylthieno[2,3-b]pyrazine-6-carboxamide has a molecular weight of 532.63 g/mol, XLogP of 6.37, 6 rotatable bonds, 2 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]-2-pyridin-4-ylthieno[2,3-b]pyrazine-6-carboxamide is sourced from PubChem (CID 89457316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).