7a-(4-bromothiophen-2-yl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine

C11H13BrN2OS2 — CID 76576819

IUPAC7a-(4-bromothiophen-2-yl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
SMILESCC1OCC2(c3cc(Br)cs3)N=C(N)SCC12
InChIInChI=1S/C11H13BrN2OS2/c1-6-8-4-17-10(13)14-11(8,5-15-6)9-2-7(12)3-16-9/h2-3,6,8H,4-5H2,1H3,(H2,13,14)
InChIKeyQBDAYEREHWVVJO-UHFFFAOYSA-N
MW333.28 g/mol
LogP2.80
Rot. Bonds1

About 7a-(4-bromothiophen-2-yl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine

7a-(4-bromothiophen-2-yl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine (PubChem CID 76576819) has the molecular formula C11H13BrN2OS2 and a molecular weight of 333.28 g/mol. Its IUPAC name is 7a-(4-bromothiophen-2-yl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name7a-(4-bromothiophen-2-yl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
PubChem CID76576819
Molecular FormulaC11H13BrN2OS2
Molecular Weight333.28 g/mol
Exact Mass331.97
IUPAC Name7a-(4-bromothiophen-2-yl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
SMILESCC1OCC2(c3cc(Br)cs3)N=C(N)SCC12
InChIInChI=1S/C11H13BrN2OS2/c1-6-8-4-17-10(13)14-11(8,5-15-6)9-2-7(12)3-16-9/h2-3,6,8H,4-5H2,1H3,(H2,13,14)
InChIKeyQBDAYEREHWVVJO-UHFFFAOYSA-N
XLogP2.80
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.28
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7a-(4-bromothiophen-2-yl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of 7a-(4-bromothiophen-2-yl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine (CID 76576819) is 7a-(4-bromothiophen-2-yl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine.
What is the SMILES notation for 7a-(4-bromothiophen-2-yl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for 7a-(4-bromothiophen-2-yl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine is CC1OCC2(c3cc(Br)cs3)N=C(N)SCC12.
What is the InChIKey of 7a-(4-bromothiophen-2-yl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The InChIKey is QBDAYEREHWVVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2OS2/c1-6-8-4-17-10(13)14-11(8,5-15-6)9-2-7(12)3-16-9/h2-3,6,8H,4-5H2,1H3,(H2,13,14).
What are the key properties of 7a-(4-bromothiophen-2-yl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
7a-(4-bromothiophen-2-yl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine has a molecular weight of 333.28 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-(4-bromothiophen-2-yl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 76576819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).