(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine

C13H16BrClN2O3S2 — CID 89419849

IUPAC(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine
SMILESC[C@@]1(c2sc(Br)cc2Cl)CS(=O)(=O)C2(CCOCC2)C(N)=N1
InChIInChI=1S/C13H16BrClN2O3S2/c1-12(10-8(15)6-9(14)21-10)7-22(18,19)13(11(16)17-12)2-4-20-5-3-13/h6H,2-5,7H2,1H3,(H2,16,17)/t12-/m0/s1
InChIKeyBDXWFZLVSDHEQO-LBPRGKRZSA-N
MW427.77 g/mol
LogP2.71
Rot. Bonds1

About (3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine

(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine (PubChem CID 89419849) has the molecular formula C13H16BrClN2O3S2 and a molecular weight of 427.77 g/mol. Its IUPAC name is (3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine.

Molecular Properties

Compound Name(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine
PubChem CID89419849
Molecular FormulaC13H16BrClN2O3S2
Molecular Weight427.77 g/mol
Exact Mass425.95
IUPAC Name(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine
SMILESC[C@@]1(c2sc(Br)cc2Cl)CS(=O)(=O)C2(CCOCC2)C(N)=N1
InChIInChI=1S/C13H16BrClN2O3S2/c1-12(10-8(15)6-9(14)21-10)7-22(18,19)13(11(16)17-12)2-4-20-5-3-13/h6H,2-5,7H2,1H3,(H2,16,17)/t12-/m0/s1
InChIKeyBDXWFZLVSDHEQO-LBPRGKRZSA-N
XLogP2.71
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.77
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-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 (3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine?
The IUPAC name of (3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine (CID 89419849) is (3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine.
What is the SMILES notation for (3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine?
The canonical SMILES for (3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine is C[C@@]1(c2sc(Br)cc2Cl)CS(=O)(=O)C2(CCOCC2)C(N)=N1.
What is the InChIKey of (3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine?
The InChIKey is BDXWFZLVSDHEQO-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16BrClN2O3S2/c1-12(10-8(15)6-9(14)21-10)7-22(18,19)13(11(16)17-12)2-4-20-5-3-13/h6H,2-5,7H2,1H3,(H2,16,17)/t12-/m0/s1.
What are the key properties of (3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine?
(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine has a molecular weight of 427.77 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine is sourced from PubChem (CID 89419849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).