2-amino-N-[amino-[4-methoxy-6-[(1-methylpyrrolidin-2-yl)methoxy]-2-pyridinyl]methylidene]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide

C23H28N6O3S — CID 162376007

About 2-amino-N-[amino-[4-methoxy-6-[(1-methylpyrrolidin-2-yl)methoxy]-2-pyridinyl]methylidene]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide

2-amino-N-[amino-[4-methoxy-6-[(1-methylpyrrolidin-2-yl)methoxy]-2-pyridinyl]methylidene]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide (PubChem CID 162376007) has the molecular formula C23H28N6O3S and a molecular weight of 468.58 g/mol. Its IUPAC name is 2-amino-N-[amino-[4-methoxy-6-[(1-methylpyrrolidin-2-yl)methoxy]-2-pyridinyl]methylidene]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[amino-[4-methoxy-6-[(1-methylpyrrolidin-2-yl)methoxy]-2-pyridinyl]methylidene]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
• PubChem CID: 162376007
• Molecular Formula: C23H28N6O3S
• Molecular Weight: 468.58 g/mol
• Exact Mass: 468.19
• IUPAC Name: 2-amino-N-[amino-[4-methoxy-6-[(1-methylpyrrolidin-2-yl)methoxy]-2-pyridinyl]methylidene]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
• SMILES: COc1cc(OCC2CCCN2C)nc(/C(N)=N/C(=O)C2CCCc3sc(N)c(C#N)c32)c1
• InChI: InChI=1S/C23H28N6O3S/c1-29-8-4-5-13(29)12-32-19-10-14(31-2)9-17(27-19)21(25)28-23(30)15-6-3-7-18-20(15)16(11-24)22(26)33-18/h9-10,13,15H,3-8,12,26H2,1-2H3,(H2,25,28,30)
• InChIKey: KZZONSNAPSIZTI-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 139.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.58
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[amino-[4-methoxy-6-[(1-methylpyrrolidin-2-yl)methoxy]-2-pyridinyl]methylidene]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?

The IUPAC name of 2-amino-N-[amino-[4-methoxy-6-[(1-methylpyrrolidin-2-yl)methoxy]-2-pyridinyl]methylidene]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide (CID 162376007) is 2-amino-N-[amino-[4-methoxy-6-[(1-methylpyrrolidin-2-yl)methoxy]-2-pyridinyl]methylidene]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide.

What is the SMILES notation for 2-amino-N-[amino-[4-methoxy-6-[(1-methylpyrrolidin-2-yl)methoxy]-2-pyridinyl]methylidene]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?

The canonical SMILES for 2-amino-N-[amino-[4-methoxy-6-[(1-methylpyrrolidin-2-yl)methoxy]-2-pyridinyl]methylidene]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide is COc1cc(OCC2CCCN2C)nc(/C(N)=N/C(=O)C2CCCc3sc(N)c(C#N)c32)c1.

What is the InChIKey of 2-amino-N-[amino-[4-methoxy-6-[(1-methylpyrrolidin-2-yl)methoxy]-2-pyridinyl]methylidene]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?

The InChIKey is KZZONSNAPSIZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3S/c1-29-8-4-5-13(29)12-32-19-10-14(31-2)9-17(27-19)21(25)28-23(30)15-6-3-7-18-20(15)16(11-24)22(26)33-18/h9-10,13,15H,3-8,12,26H2,1-2H3,(H2,25,28,30).

What are the key properties of 2-amino-N-[amino-[4-methoxy-6-[(1-methylpyrrolidin-2-yl)methoxy]-2-pyridinyl]methylidene]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?

2-amino-N-[amino-[4-methoxy-6-[(1-methylpyrrolidin-2-yl)methoxy]-2-pyridinyl]methylidene]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide has a molecular weight of 468.58 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[amino-[4-methoxy-6-[(1-methylpyrrolidin-2-yl)methoxy]-2-pyridinyl]methylidene]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide is sourced from PubChem (CID 162376007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).