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

C18H23ClN2O2S2 — CID 71532487

IUPAC(7S)-7-[3-chloro-5-(3,3-dimethylbut-1-ynyl)thiophen-2-yl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
SMILESCC(C)(C)C#Cc1cc(Cl)c([C@]2(C)CS(=O)(=O)C3(CCC3)C(N)=N2)s1
InChIInChI=1S/C18H23ClN2O2S2/c1-16(2,3)9-6-12-10-13(19)14(24-12)17(4)11-25(22,23)18(7-5-8-18)15(20)21-17/h10H,5,7-8,11H2,1-4H3,(H2,20,21)/t17-/m0/s1
InChIKeyHRICSMLGCLIGIL-KRWDZBQOSA-N
MW398.98 g/mol
LogP3.72
Rot. Bonds1

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

(7S)-7-[3-chloro-5-(3,3-dimethylbut-1-ynyl)thiophen-2-yl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine (PubChem CID 71532487) has the molecular formula C18H23ClN2O2S2 and a molecular weight of 398.98 g/mol. Its IUPAC name is (7S)-7-[3-chloro-5-(3,3-dimethylbut-1-ynyl)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-(3,3-dimethylbut-1-ynyl)thiophen-2-yl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
PubChem CID71532487
Molecular FormulaC18H23ClN2O2S2
Molecular Weight398.98 g/mol
Exact Mass398.09
IUPAC Name(7S)-7-[3-chloro-5-(3,3-dimethylbut-1-ynyl)thiophen-2-yl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
SMILESCC(C)(C)C#Cc1cc(Cl)c([C@]2(C)CS(=O)(=O)C3(CCC3)C(N)=N2)s1
InChIInChI=1S/C18H23ClN2O2S2/c1-16(2,3)9-6-12-10-13(19)14(24-12)17(4)11-25(22,23)18(7-5-8-18)15(20)21-17/h10H,5,7-8,11H2,1-4H3,(H2,20,21)/t17-/m0/s1
InChIKeyHRICSMLGCLIGIL-KRWDZBQOSA-N
XLogP3.72
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.98
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (7S)-7-[3-chloro-5-(3,3-dimethylbut-1-ynyl)thiophen-2-yl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[3-chloro-5-(3,3-dimethylbut-1-ynyl)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-(3,3-dimethylbut-1-ynyl)thiophen-2-yl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine (CID 71532487) is (7S)-7-[3-chloro-5-(3,3-dimethylbut-1-ynyl)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-(3,3-dimethylbut-1-ynyl)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-(3,3-dimethylbut-1-ynyl)thiophen-2-yl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine is CC(C)(C)C#Cc1cc(Cl)c([C@]2(C)CS(=O)(=O)C3(CCC3)C(N)=N2)s1.
What is the InChIKey of (7S)-7-[3-chloro-5-(3,3-dimethylbut-1-ynyl)thiophen-2-yl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine?
The InChIKey is HRICSMLGCLIGIL-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H23ClN2O2S2/c1-16(2,3)9-6-12-10-13(19)14(24-12)17(4)11-25(22,23)18(7-5-8-18)15(20)21-17/h10H,5,7-8,11H2,1-4H3,(H2,20,21)/t17-/m0/s1.
What are the key properties of (7S)-7-[3-chloro-5-(3,3-dimethylbut-1-ynyl)thiophen-2-yl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine?
(7S)-7-[3-chloro-5-(3,3-dimethylbut-1-ynyl)thiophen-2-yl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine has a molecular weight of 398.98 g/mol, XLogP of 3.72, 1 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-(3,3-dimethylbut-1-ynyl)thiophen-2-yl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine is sourced from PubChem (CID 71532487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).