(5'E)-2-amino-5'-[amino-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]methylidene]-4'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-thiane]-3-carbonitrile

C23H27N7OS2 — CID 168910255

About (5'E)-2-amino-5'-[amino-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]methylidene]-4'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-thiane]-3-carbonitrile

(5'E)-2-amino-5'-[amino-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]methylidene]-4'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-thiane]-3-carbonitrile (PubChem CID 168910255) has the molecular formula C23H27N7OS2 and a molecular weight of 481.65 g/mol. Its IUPAC name is (5'E)-2-amino-5'-[amino-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]methylidene]-4'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-thiane]-3-carbonitrile.

Molecular Properties

• Compound Name: (5'E)-2-amino-5'-[amino-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]methylidene]-4'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-thiane]-3-carbonitrile
• PubChem CID: 168910255
• Molecular Formula: C23H27N7OS2
• Molecular Weight: 481.65 g/mol
• Exact Mass: 481.17
• IUPAC Name: (5'E)-2-amino-5'-[amino-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]methylidene]-4'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-thiane]-3-carbonitrile
• SMILES: N#Cc1c(N)sc2c1C1(CCC2)CSC/C(=C(/N)c2ccnc(N3CCCNCC3)n2)C1=O
• InChI: InChI=1S/C23H27N7OS2/c24-11-14-18-17(33-21(14)26)3-1-5-23(18)13-32-12-15(20(23)31)19(25)16-4-7-28-22(29-16)30-9-2-6-27-8-10-30/h4,7,27H,1-3,5-6,8-10,12-13,25-26H2/b19-15-
• InChIKey: HHADNSMEVNIOPY-CYVLTUHYSA-N
• XLogP: 2.05
• TPSA: 133.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.65
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5'E)-2-amino-5'-[amino-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]methylidene]-4'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-thiane]-3-carbonitrile?

The IUPAC name of (5'E)-2-amino-5'-[amino-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]methylidene]-4'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-thiane]-3-carbonitrile (CID 168910255) is (5'E)-2-amino-5'-[amino-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]methylidene]-4'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-thiane]-3-carbonitrile.

What is the SMILES notation for (5'E)-2-amino-5'-[amino-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]methylidene]-4'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-thiane]-3-carbonitrile?

The canonical SMILES for (5'E)-2-amino-5'-[amino-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]methylidene]-4'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-thiane]-3-carbonitrile is N#Cc1c(N)sc2c1C1(CCC2)CSC/C(=C(/N)c2ccnc(N3CCCNCC3)n2)C1=O.

What is the InChIKey of (5'E)-2-amino-5'-[amino-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]methylidene]-4'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-thiane]-3-carbonitrile?

The InChIKey is HHADNSMEVNIOPY-CYVLTUHYSA-N. The full InChI is InChI=1S/C23H27N7OS2/c24-11-14-18-17(33-21(14)26)3-1-5-23(18)13-32-12-15(20(23)31)19(25)16-4-7-28-22(29-16)30-9-2-6-27-8-10-30/h4,7,27H,1-3,5-6,8-10,12-13,25-26H2/b19-15-.

What are the key properties of (5'E)-2-amino-5'-[amino-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]methylidene]-4'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-thiane]-3-carbonitrile?

(5'E)-2-amino-5'-[amino-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]methylidene]-4'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-thiane]-3-carbonitrile has a molecular weight of 481.65 g/mol, XLogP of 2.05, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5'E)-2-amino-5'-[amino-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]methylidene]-4'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-thiane]-3-carbonitrile is sourced from PubChem (CID 168910255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).