(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3-methyl-1-oxo-9-oxa-1λ4-thia-4-azaspiro[5.5]undec-4-en-5-amine

C13H16BrClN2O2S2 — CID 144538966

IUPAC(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3-methyl-1-oxo-9-oxa-1λ4-thia-4-azaspiro[5.5]undec-4-en-5-amine
SMILESC[C@@]1(c2sc(Br)cc2Cl)CS(=O)C2(CCOCC2)C(N)=N1
InChIInChI=1S/C13H16BrClN2O2S2/c1-12(10-8(15)6-9(14)20-10)7-21(18)13(11(16)17-12)2-4-19-5-3-13/h6H,2-5,7H2,1H3,(H2,16,17)/t12-,21?/m0/s1
InChIKeyQJNZEBHPDRVZPJ-SXWUCCAISA-N
MW411.77 g/mol
LogP3.05
Rot. Bonds1

About (3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3-methyl-1-oxo-9-oxa-1λ4-thia-4-azaspiro[5.5]undec-4-en-5-amine

(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3-methyl-1-oxo-9-oxa-1λ4-thia-4-azaspiro[5.5]undec-4-en-5-amine (PubChem CID 144538966) has the molecular formula C13H16BrClN2O2S2 and a molecular weight of 411.77 g/mol. Its IUPAC name is (3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3-methyl-1-oxo-9-oxa-1λ4-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-oxo-9-oxa-1λ4-thia-4-azaspiro[5.5]undec-4-en-5-amine
PubChem CID144538966
Molecular FormulaC13H16BrClN2O2S2
Molecular Weight411.77 g/mol
Exact Mass409.95
IUPAC Name(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3-methyl-1-oxo-9-oxa-1λ4-thia-4-azaspiro[5.5]undec-4-en-5-amine
SMILESC[C@@]1(c2sc(Br)cc2Cl)CS(=O)C2(CCOCC2)C(N)=N1
InChIInChI=1S/C13H16BrClN2O2S2/c1-12(10-8(15)6-9(14)20-10)7-21(18)13(11(16)17-12)2-4-19-5-3-13/h6H,2-5,7H2,1H3,(H2,16,17)/t12-,21?/m0/s1
InChIKeyQJNZEBHPDRVZPJ-SXWUCCAISA-N
XLogP3.05
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.77
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
8-(5-bromo-3-chlorothiophen-2-yl)-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
CID 123705430
(3S,6R)-3-(5-bromo-3-chlorothiophen-2-yl)-6-(cyclohexylmethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 122705746
(7S)-7-(5-bromo-3-chlorothiophen-2-yl)-7-methyl-8H-pyrido[4,3-d]pyrimidin-5-amine
CID 118958903
1-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]ethanone;2-[1-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]ethenoxy]ethanol;(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 160550528
(8S)-8-[3-chloro-5-(5-phenyl-3-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
CID 71532380
8-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
CID 78101343
(7S)-7-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
CID 71532288
8-[3-chloro-5-[2-(furan-3-yl)-4-pyridinyl]thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
CID 78101345
(3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-ethyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 122705743
(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-6,6-bis(methoxymethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S,6R)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine;(3S,6R)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(3-fluorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 159077621
3-bromo-5-(4-methyloxan-4-yl)pyridin-2-amine
CID 118045798

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3-methyl-1-oxo-9-oxa-1λ4-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-oxo-9-oxa-1λ4-thia-4-azaspiro[5.5]undec-4-en-5-amine (CID 144538966) is (3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3-methyl-1-oxo-9-oxa-1λ4-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-oxo-9-oxa-1λ4-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-oxo-9-oxa-1λ4-thia-4-azaspiro[5.5]undec-4-en-5-amine is C[C@@]1(c2sc(Br)cc2Cl)CS(=O)C2(CCOCC2)C(N)=N1.
What is the InChIKey of (3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3-methyl-1-oxo-9-oxa-1λ4-thia-4-azaspiro[5.5]undec-4-en-5-amine?
The InChIKey is QJNZEBHPDRVZPJ-SXWUCCAISA-N. The full InChI is InChI=1S/C13H16BrClN2O2S2/c1-12(10-8(15)6-9(14)20-10)7-21(18)13(11(16)17-12)2-4-19-5-3-13/h6H,2-5,7H2,1H3,(H2,16,17)/t12-,21?/m0/s1.
What are the key properties of (3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3-methyl-1-oxo-9-oxa-1λ4-thia-4-azaspiro[5.5]undec-4-en-5-amine?
(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3-methyl-1-oxo-9-oxa-1λ4-thia-4-azaspiro[5.5]undec-4-en-5-amine has a molecular weight of 411.77 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3-methyl-1-oxo-9-oxa-1λ4-thia-4-azaspiro[5.5]undec-4-en-5-amine is sourced from PubChem (CID 144538966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).