(3R,8aS)-3-(4-bromo-5-chlorothiophen-2-yl)-2,3,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-1-one

C10H10BrClN2O2S — CID 99779245

IUPAC(3R,8aS)-3-(4-bromo-5-chlorothiophen-2-yl)-2,3,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-1-one
SMILESO=C1N[C@@H](c2cc(Br)c(Cl)s2)N2CCOC[C@@H]12
InChIInChI=1S/C10H10BrClN2O2S/c11-5-3-7(17-8(5)12)9-13-10(15)6-4-16-2-1-14(6)9/h3,6,9H,1-2,4H2,(H,13,15)/t6-,9+/m0/s1
InChIKeyCUSMBEVNKNOTHX-IMTBSYHQSA-N
MW337.63 g/mol
LogP1.99
Rot. Bonds1

About (3R,8aS)-3-(4-bromo-5-chlorothiophen-2-yl)-2,3,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-1-one

(3R,8aS)-3-(4-bromo-5-chlorothiophen-2-yl)-2,3,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-1-one (PubChem CID 99779245) has the molecular formula C10H10BrClN2O2S and a molecular weight of 337.63 g/mol. Its IUPAC name is (3R,8aS)-3-(4-bromo-5-chlorothiophen-2-yl)-2,3,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-1-one.

Molecular Properties

Compound Name(3R,8aS)-3-(4-bromo-5-chlorothiophen-2-yl)-2,3,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-1-one
PubChem CID99779245
Molecular FormulaC10H10BrClN2O2S
Molecular Weight337.63 g/mol
Exact Mass335.93
IUPAC Name(3R,8aS)-3-(4-bromo-5-chlorothiophen-2-yl)-2,3,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-1-one
SMILESO=C1N[C@@H](c2cc(Br)c(Cl)s2)N2CCOC[C@@H]12
InChIInChI=1S/C10H10BrClN2O2S/c11-5-3-7(17-8(5)12)9-13-10(15)6-4-16-2-1-14(6)9/h3,6,9H,1-2,4H2,(H,13,15)/t6-,9+/m0/s1
InChIKeyCUSMBEVNKNOTHX-IMTBSYHQSA-N
XLogP1.99
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.63
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,8aS)-3-(4-bromo-5-chlorothiophen-2-yl)-2,3,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,8aS)-3-(4-bromo-5-chlorothiophen-2-yl)-2,3,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-1-one?
The IUPAC name of (3R,8aS)-3-(4-bromo-5-chlorothiophen-2-yl)-2,3,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-1-one (CID 99779245) is (3R,8aS)-3-(4-bromo-5-chlorothiophen-2-yl)-2,3,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-1-one.
What is the SMILES notation for (3R,8aS)-3-(4-bromo-5-chlorothiophen-2-yl)-2,3,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-1-one?
The canonical SMILES for (3R,8aS)-3-(4-bromo-5-chlorothiophen-2-yl)-2,3,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-1-one is O=C1N[C@@H](c2cc(Br)c(Cl)s2)N2CCOC[C@@H]12.
What is the InChIKey of (3R,8aS)-3-(4-bromo-5-chlorothiophen-2-yl)-2,3,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-1-one?
The InChIKey is CUSMBEVNKNOTHX-IMTBSYHQSA-N. The full InChI is InChI=1S/C10H10BrClN2O2S/c11-5-3-7(17-8(5)12)9-13-10(15)6-4-16-2-1-14(6)9/h3,6,9H,1-2,4H2,(H,13,15)/t6-,9+/m0/s1.
What are the key properties of (3R,8aS)-3-(4-bromo-5-chlorothiophen-2-yl)-2,3,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-1-one?
(3R,8aS)-3-(4-bromo-5-chlorothiophen-2-yl)-2,3,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-1-one has a molecular weight of 337.63 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aS)-3-(4-bromo-5-chlorothiophen-2-yl)-2,3,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-1-one is sourced from PubChem (CID 99779245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).