5-methyl-N-[2-methyl-3-[4-methyl-6-[4-[(oxan-4-ylamino)methyl]anilino]-5-oxopyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C34H39N5O3S — CID 58729006

About 5-methyl-N-[2-methyl-3-[4-methyl-6-[4-[(oxan-4-ylamino)methyl]anilino]-5-oxopyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

5-methyl-N-[2-methyl-3-[4-methyl-6-[4-[(oxan-4-ylamino)methyl]anilino]-5-oxopyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 58729006) has the molecular formula C34H39N5O3S and a molecular weight of 597.79 g/mol. Its IUPAC name is 5-methyl-N-[2-methyl-3-[4-methyl-6-[4-[(oxan-4-ylamino)methyl]anilino]-5-oxopyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-methyl-N-[2-methyl-3-[4-methyl-6-[4-[(oxan-4-ylamino)methyl]anilino]-5-oxopyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• PubChem CID: 58729006
• Molecular Formula: C34H39N5O3S
• Molecular Weight: 597.79 g/mol
• Exact Mass: 597.28
• IUPAC Name: 5-methyl-N-[2-methyl-3-[4-methyl-6-[4-[(oxan-4-ylamino)methyl]anilino]-5-oxopyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• SMILES: Cc1c(NC(=O)c2cc3c(s2)CCC(C)C3)cccc1-c1cn(C)c(=O)c(Nc2ccc(CNC3CCOCC3)cc2)n1
• InChI: InChI=1S/C34H39N5O3S/c1-21-7-12-30-24(17-21)18-31(43-30)33(40)38-28-6-4-5-27(22(28)2)29-20-39(3)34(41)32(37-29)36-26-10-8-23(9-11-26)19-35-25-13-15-42-16-14-25/h4-6,8-11,18,20-21,25,35H,7,12-17,19H2,1-3H3,(H,36,37)(H,38,40)
• InChIKey: BVSQQLIWRREVRK-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 97.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.79
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-methyl-N-[2-methyl-3-[4-methyl-6-[4-[(oxan-4-ylamino)methyl]anilino]-5-oxopyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 58729006) is 5-methyl-N-[2-methyl-3-[4-methyl-6-[4-[(oxan-4-ylamino)methyl]anilino]-5-oxopyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

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

The canonical SMILES for 5-methyl-N-[2-methyl-3-[4-methyl-6-[4-[(oxan-4-ylamino)methyl]anilino]-5-oxopyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is Cc1c(NC(=O)c2cc3c(s2)CCC(C)C3)cccc1-c1cn(C)c(=O)c(Nc2ccc(CNC3CCOCC3)cc2)n1.

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

The InChIKey is BVSQQLIWRREVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O3S/c1-21-7-12-30-24(17-21)18-31(43-30)33(40)38-28-6-4-5-27(22(28)2)29-20-39(3)34(41)32(37-29)36-26-10-8-23(9-11-26)19-35-25-13-15-42-16-14-25/h4-6,8-11,18,20-21,25,35H,7,12-17,19H2,1-3H3,(H,36,37)(H,38,40).

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

5-methyl-N-[2-methyl-3-[4-methyl-6-[4-[(oxan-4-ylamino)methyl]anilino]-5-oxopyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 597.79 g/mol, XLogP of 6.21, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-N-[2-methyl-3-[4-methyl-6-[4-[(oxan-4-ylamino)methyl]anilino]-5-oxopyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 58729006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).