(12S)-8-bromo-7-chloro-12-(methoxymethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione

C12H10BrClN2O3S — CID 156507024

IUPAC(12S)-8-bromo-7-chloro-12-(methoxymethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione
SMILESCOC[C@H]1CSc2c(Br)c(Cl)cc3c(=O)[nH]c(=O)n1c23
InChIInChI=1S/C12H10BrClN2O3S/c1-19-3-5-4-20-10-8(13)7(14)2-6-9(10)16(5)12(18)15-11(6)17/h2,5H,3-4H2,1H3,(H,15,17,18)/t5-/m0/s1
InChIKeyKHAXXZQOOMBYAZ-YFKPBYRVSA-N
MW377.65 g/mol
LogP2.40
Rot. Bonds2

About (12S)-8-bromo-7-chloro-12-(methoxymethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione

(12S)-8-bromo-7-chloro-12-(methoxymethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione (PubChem CID 156507024) has the molecular formula C12H10BrClN2O3S and a molecular weight of 377.65 g/mol. Its IUPAC name is (12S)-8-bromo-7-chloro-12-(methoxymethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione.

Molecular Properties

Compound Name(12S)-8-bromo-7-chloro-12-(methoxymethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione
PubChem CID156507024
Molecular FormulaC12H10BrClN2O3S
Molecular Weight377.65 g/mol
Exact Mass375.93
IUPAC Name(12S)-8-bromo-7-chloro-12-(methoxymethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione
SMILESCOC[C@H]1CSc2c(Br)c(Cl)cc3c(=O)[nH]c(=O)n1c23
InChIInChI=1S/C12H10BrClN2O3S/c1-19-3-5-4-20-10-8(13)7(14)2-6-9(10)16(5)12(18)15-11(6)17/h2,5H,3-4H2,1H3,(H,15,17,18)/t5-/m0/s1
InChIKeyKHAXXZQOOMBYAZ-YFKPBYRVSA-N
XLogP2.40
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.65
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (12S)-8-bromo-7-chloro-12-(methoxymethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12S)-8-bromo-7-chloro-12-(methoxymethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione?
The IUPAC name of (12S)-8-bromo-7-chloro-12-(methoxymethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione (CID 156507024) is (12S)-8-bromo-7-chloro-12-(methoxymethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione.
What is the SMILES notation for (12S)-8-bromo-7-chloro-12-(methoxymethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione?
The canonical SMILES for (12S)-8-bromo-7-chloro-12-(methoxymethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione is COC[C@H]1CSc2c(Br)c(Cl)cc3c(=O)[nH]c(=O)n1c23.
What is the InChIKey of (12S)-8-bromo-7-chloro-12-(methoxymethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione?
The InChIKey is KHAXXZQOOMBYAZ-YFKPBYRVSA-N. The full InChI is InChI=1S/C12H10BrClN2O3S/c1-19-3-5-4-20-10-8(13)7(14)2-6-9(10)16(5)12(18)15-11(6)17/h2,5H,3-4H2,1H3,(H,15,17,18)/t5-/m0/s1.
What are the key properties of (12S)-8-bromo-7-chloro-12-(methoxymethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione?
(12S)-8-bromo-7-chloro-12-(methoxymethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione has a molecular weight of 377.65 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-8-bromo-7-chloro-12-(methoxymethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione is sourced from PubChem (CID 156507024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).