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

C34H37N5O4S — CID 58728913

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

5-ethyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 58728913) has the molecular formula C34H37N5O4S and a molecular weight of 611.77 g/mol. Its IUPAC name is 5-ethyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-ethyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• PubChem CID: 58728913
• Molecular Formula: C34H37N5O4S
• Molecular Weight: 611.77 g/mol
• Exact Mass: 611.26
• IUPAC Name: 5-ethyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• SMILES: CCC1CCc2sc(C(=O)Nc3cccc(-c4cn(C)c(=O)c(Nc5ccc(C(=O)N6CCOCC6)cc5)n4)c3C)cc2C1
• InChI: InChI=1S/C34H37N5O4S/c1-4-22-8-13-29-24(18-22)19-30(44-29)32(40)37-27-7-5-6-26(21(27)2)28-20-38(3)34(42)31(36-28)35-25-11-9-23(10-12-25)33(41)39-14-16-43-17-15-39/h5-7,9-12,19-20,22H,4,8,13-18H2,1-3H3,(H,35,36)(H,37,40)
• InChIKey: FISRHZQCMAWHSY-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.77
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-ethyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 58728913) is 5-ethyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

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

The canonical SMILES for 5-ethyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CCC1CCc2sc(C(=O)Nc3cccc(-c4cn(C)c(=O)c(Nc5ccc(C(=O)N6CCOCC6)cc5)n4)c3C)cc2C1.

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

The InChIKey is FISRHZQCMAWHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O4S/c1-4-22-8-13-29-24(18-22)19-30(44-29)32(40)37-27-7-5-6-26(21(27)2)28-20-38(3)34(42)31(36-28)35-25-11-9-23(10-12-25)33(41)39-14-16-43-17-15-39/h5-7,9-12,19-20,22H,4,8,13-18H2,1-3H3,(H,35,36)(H,37,40).

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

5-ethyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 611.77 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 58728913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).