About N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-1-benzothiophene-2-carboxamide
N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 11851879) has the molecular formula C32H29N5O4S
and a molecular weight of 579.68 g/mol. Its IUPAC name is N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-1-benzothiophene-2-carboxamide.
Molecular Properties
| Compound Name | N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-1-benzothiophene-2-carboxamide |
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| PubChem CID | 11851879 |
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| Molecular Formula | C32H29N5O4S |
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| Molecular Weight | 579.68 g/mol |
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| Exact Mass | 579.19 |
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| IUPAC Name | N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-1-benzothiophene-2-carboxamide |
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| SMILES | Cc1c(NC(=O)c2cc3ccccc3s2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1 |
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| InChI | InChI=1S/C32H29N5O4S/c1-20-24(7-5-8-25(20)35-30(38)28-18-22-6-3-4-9-27(22)42-28)26-19-36(2)32(40)29(34-26)33-23-12-10-21(11-13-23)31(39)37-14-16-41-17-15-37/h3-13,18-19H,14-17H2,1-2H3,(H,33,34)(H,35,38) |
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| InChIKey | KAFXDMKZXFSKPW-UHFFFAOYSA-N |
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| XLogP | 5.44 |
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| TPSA | 105.56 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 579.68 |
| LogP ≤ 5 | 5.44 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-1-benzothiophene-2-carboxamide (CID 11851879) is N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-1-benzothiophene-2-carboxamide is Cc1c(NC(=O)c2cc3ccccc3s2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1.
What is the InChIKey of N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is KAFXDMKZXFSKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O4S/c1-20-24(7-5-8-25(20)35-30(38)28-18-22-6-3-4-9-27(22)42-28)26-19-36(2)32(40)29(34-26)33-23-12-10-21(11-13-23)31(39)37-14-16-41-17-15-37/h3-13,18-19H,14-17H2,1-2H3,(H,33,34)(H,35,38).
What are the key properties of N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-1-benzothiophene-2-carboxamide?
N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 579.68 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11851879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).