N-[2-methyl-3-[4-methyl-5-oxo-6-(pyridin-3-ylamino)pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C26H25N5O2S — CID 58729084

About N-[2-methyl-3-[4-methyl-5-oxo-6-(pyridin-3-ylamino)pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[2-methyl-3-[4-methyl-5-oxo-6-(pyridin-3-ylamino)pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 58729084) has the molecular formula C26H25N5O2S and a molecular weight of 471.59 g/mol. Its IUPAC name is N-[2-methyl-3-[4-methyl-5-oxo-6-(pyridin-3-ylamino)pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-methyl-3-[4-methyl-5-oxo-6-(pyridin-3-ylamino)pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• PubChem CID: 58729084
• Molecular Formula: C26H25N5O2S
• Molecular Weight: 471.59 g/mol
• Exact Mass: 471.17
• IUPAC Name: N-[2-methyl-3-[4-methyl-5-oxo-6-(pyridin-3-ylamino)pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• SMILES: Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2cccnc2)n1
• InChI: InChI=1S/C26H25N5O2S/c1-16-19(21-15-31(2)26(33)24(29-21)28-18-8-6-12-27-14-18)9-5-10-20(16)30-25(32)23-13-17-7-3-4-11-22(17)34-23/h5-6,8-10,12-15H,3-4,7,11H2,1-2H3,(H,28,29)(H,30,32)
• InChIKey: DPZCKLWVLMWVDK-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.59
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-3-[4-methyl-5-oxo-6-(pyridin-3-ylamino)pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[2-methyl-3-[4-methyl-5-oxo-6-(pyridin-3-ylamino)pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 58729084) is N-[2-methyl-3-[4-methyl-5-oxo-6-(pyridin-3-ylamino)pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[2-methyl-3-[4-methyl-5-oxo-6-(pyridin-3-ylamino)pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[2-methyl-3-[4-methyl-5-oxo-6-(pyridin-3-ylamino)pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2cccnc2)n1.

What is the InChIKey of N-[2-methyl-3-[4-methyl-5-oxo-6-(pyridin-3-ylamino)pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The InChIKey is DPZCKLWVLMWVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2S/c1-16-19(21-15-31(2)26(33)24(29-21)28-18-8-6-12-27-14-18)9-5-10-20(16)30-25(32)23-13-17-7-3-4-11-22(17)34-23/h5-6,8-10,12-15H,3-4,7,11H2,1-2H3,(H,28,29)(H,30,32).

What are the key properties of N-[2-methyl-3-[4-methyl-5-oxo-6-(pyridin-3-ylamino)pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

N-[2-methyl-3-[4-methyl-5-oxo-6-(pyridin-3-ylamino)pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 471.59 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-3-[4-methyl-5-oxo-6-(pyridin-3-ylamino)pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 58729084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).