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

C12H14BrClN2O3S2 — CID 123705430

IUPAC8-(5-bromo-3-chlorothiophen-2-yl)-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
SMILESCC1(c2sc(Br)cc2Cl)CS(=O)(=O)C2(CCOC2)C(N)=N1
InChIInChI=1S/C12H14BrClN2O3S2/c1-11(9-7(14)4-8(13)20-9)6-21(17,18)12(10(15)16-11)2-3-19-5-12/h4H,2-3,5-6H2,1H3,(H2,15,16)
InChIKeyOJQNBTPMHYHLEK-UHFFFAOYSA-N
MW413.75 g/mol
LogP2.32
Rot. Bonds1

About 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

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 (PubChem CID 123705430) has the molecular formula C12H14BrClN2O3S2 and a molecular weight of 413.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-(5-bromo-3-chlorothiophen-2-yl)-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
PubChem CID123705430
Molecular FormulaC12H14BrClN2O3S2
Molecular Weight413.75 g/mol
Exact Mass411.93
IUPAC Name8-(5-bromo-3-chlorothiophen-2-yl)-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
SMILESCC1(c2sc(Br)cc2Cl)CS(=O)(=O)C2(CCOC2)C(N)=N1
InChIInChI=1S/C12H14BrClN2O3S2/c1-11(9-7(14)4-8(13)20-9)6-21(17,18)12(10(15)16-11)2-3-19-5-12/h4H,2-3,5-6H2,1H3,(H2,15,16)
InChIKeyOJQNBTPMHYHLEK-UHFFFAOYSA-N
XLogP2.32
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.75
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

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
(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-[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
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
(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
(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-(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
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
(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
N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-chloro-3-cyanopyridine-2-carboxamide
CID 71532736
N-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-3-methyloxetane-3-carboxamide
CID 90289826
3-[3-chloro-5-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 123483622

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(c2sc(Br)cc2Cl)CS(=O)(=O)C2(CCOC2)C(N)=N1.
What is the InChIKey of 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?
The InChIKey is OJQNBTPMHYHLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN2O3S2/c1-11(9-7(14)4-8(13)20-9)6-21(17,18)12(10(15)16-11)2-3-19-5-12/h4H,2-3,5-6H2,1H3,(H2,15,16).
What are the key properties of 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?
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 has a molecular weight of 413.75 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123705430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).