(7S)-7-[3-chloro-5-[2-(1-phenylcyclopentyl)ethynyl]thiophen-2-yl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine

C25H27ClN2O2S2 — CID 71532435

About (7S)-7-[3-chloro-5-[2-(1-phenylcyclopentyl)ethynyl]thiophen-2-yl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine

(7S)-7-[3-chloro-5-[2-(1-phenylcyclopentyl)ethynyl]thiophen-2-yl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine (PubChem CID 71532435) has the molecular formula C25H27ClN2O2S2 and a molecular weight of 487.09 g/mol. Its IUPAC name is (7S)-7-[3-chloro-5-[2-(1-phenylcyclopentyl)ethynyl]thiophen-2-yl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine.

Molecular Properties

• Compound Name: (7S)-7-[3-chloro-5-[2-(1-phenylcyclopentyl)ethynyl]thiophen-2-yl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
• PubChem CID: 71532435
• Molecular Formula: C25H27ClN2O2S2
• Molecular Weight: 487.09 g/mol
• Exact Mass: 486.12
• IUPAC Name: (7S)-7-[3-chloro-5-[2-(1-phenylcyclopentyl)ethynyl]thiophen-2-yl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
• SMILES: C[C@@]1(c2sc(C#CC3(c4ccccc4)CCCC3)cc2Cl)CS(=O)(=O)C2(CCC2)C(N)=N1
• InChI: InChI=1S/C25H27ClN2O2S2/c1-23(17-32(29,30)25(13-7-14-25)22(27)28-23)21-20(26)16-19(31-21)10-15-24(11-5-6-12-24)18-8-3-2-4-9-18/h2-4,8-9,16H,5-7,11-14,17H2,1H3,(H2,27,28)/t23-/m0/s1
• InChIKey: JPZGRONGKIIGJT-QHCPKHFHSA-N
• XLogP: 5.19
• TPSA: 72.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.09
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[3-chloro-5-[2-(1-phenylcyclopentyl)ethynyl]thiophen-2-yl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine?

The IUPAC name of (7S)-7-[3-chloro-5-[2-(1-phenylcyclopentyl)ethynyl]thiophen-2-yl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine (CID 71532435) is (7S)-7-[3-chloro-5-[2-(1-phenylcyclopentyl)ethynyl]thiophen-2-yl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine.

What is the SMILES notation for (7S)-7-[3-chloro-5-[2-(1-phenylcyclopentyl)ethynyl]thiophen-2-yl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine?

The canonical SMILES for (7S)-7-[3-chloro-5-[2-(1-phenylcyclopentyl)ethynyl]thiophen-2-yl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine is C[C@@]1(c2sc(C#CC3(c4ccccc4)CCCC3)cc2Cl)CS(=O)(=O)C2(CCC2)C(N)=N1.

What is the InChIKey of (7S)-7-[3-chloro-5-[2-(1-phenylcyclopentyl)ethynyl]thiophen-2-yl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine?

The InChIKey is JPZGRONGKIIGJT-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H27ClN2O2S2/c1-23(17-32(29,30)25(13-7-14-25)22(27)28-23)21-20(26)16-19(31-21)10-15-24(11-5-6-12-24)18-8-3-2-4-9-18/h2-4,8-9,16H,5-7,11-14,17H2,1H3,(H2,27,28)/t23-/m0/s1.

What are the key properties of (7S)-7-[3-chloro-5-[2-(1-phenylcyclopentyl)ethynyl]thiophen-2-yl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine?

(7S)-7-[3-chloro-5-[2-(1-phenylcyclopentyl)ethynyl]thiophen-2-yl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine has a molecular weight of 487.09 g/mol, XLogP of 5.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-[3-chloro-5-[2-(1-phenylcyclopentyl)ethynyl]thiophen-2-yl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine is sourced from PubChem (CID 71532435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).