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

C32H35N5O3S2 — CID 66895498

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

6-methyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 66895498) has the molecular formula C32H35N5O3S2 and a molecular weight of 601.80 g/mol. Its IUPAC name is 6-methyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 6-methyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• PubChem CID: 66895498
• Molecular Formula: C32H35N5O3S2
• Molecular Weight: 601.80 g/mol
• Exact Mass: 601.22
• IUPAC Name: 6-methyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• SMILES: Cc1c(NC(=O)c2cc3c(s2)CC(C)CC3)cccc1-c1cn(C)c(=O)c(Nc2ccc(N3CCS(=O)CC3)cc2)n1
• InChI: InChI=1S/C32H35N5O3S2/c1-20-7-8-22-18-29(41-28(22)17-20)31(38)35-26-6-4-5-25(21(26)2)27-19-36(3)32(39)30(34-27)33-23-9-11-24(12-10-23)37-13-15-42(40)16-14-37/h4-6,9-12,18-20H,7-8,13-17H2,1-3H3,(H,33,34)(H,35,38)
• InChIKey: MUTHOYJHSFRDQC-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 96.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.80
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-methyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 66895498) is 6-methyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

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

The canonical SMILES for 6-methyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is Cc1c(NC(=O)c2cc3c(s2)CC(C)CC3)cccc1-c1cn(C)c(=O)c(Nc2ccc(N3CCS(=O)CC3)cc2)n1.

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

The InChIKey is MUTHOYJHSFRDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O3S2/c1-20-7-8-22-18-29(41-28(22)17-20)31(38)35-26-6-4-5-25(21(26)2)27-19-36(3)32(39)30(34-27)33-23-9-11-24(12-10-23)37-13-15-42(40)16-14-37/h4-6,9-12,18-20H,7-8,13-17H2,1-3H3,(H,33,34)(H,35,38).

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

6-methyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 601.80 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 66895498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).