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

C11H13BrN2OS2 — CID 123849460

IUPAC(4aS,5S,7aS)-7a-(4-bromothiophen-2-yl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
SMILESC[C@@H]1OC[C@@]2(c3cc(Br)cs3)N=C(N)SC[C@H]12
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)/t6-,8+,11+/m0/s1
InChIKeyQBDAYEREHWVVJO-FMTFEUNWSA-N
MW333.28 g/mol
LogP2.80
Rot. Bonds1

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

(4aS,5S,7aS)-7a-(4-bromothiophen-2-yl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine (PubChem CID 123849460) has the molecular formula C11H13BrN2OS2 and a molecular weight of 333.28 g/mol. Its IUPAC name is (4aS,5S,7aS)-7a-(4-bromothiophen-2-yl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aS,5S,7aS)-7a-(4-bromothiophen-2-yl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
PubChem CID123849460
Molecular FormulaC11H13BrN2OS2
Molecular Weight333.28 g/mol
Exact Mass331.97
IUPAC Name(4aS,5S,7aS)-7a-(4-bromothiophen-2-yl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
SMILESC[C@@H]1OC[C@@]2(c3cc(Br)cs3)N=C(N)SC[C@H]12
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)/t6-,8+,11+/m0/s1
InChIKeyQBDAYEREHWVVJO-FMTFEUNWSA-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

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,5S,7aS)-7a-(4-bromothiophen-2-yl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (4aS,5S,7aS)-7a-(4-bromothiophen-2-yl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine (CID 123849460) is (4aS,5S,7aS)-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 (4aS,5S,7aS)-7a-(4-bromothiophen-2-yl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (4aS,5S,7aS)-7a-(4-bromothiophen-2-yl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine is C[C@@H]1OC[C@@]2(c3cc(Br)cs3)N=C(N)SC[C@H]12.
What is the InChIKey of (4aS,5S,7aS)-7a-(4-bromothiophen-2-yl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The InChIKey is QBDAYEREHWVVJO-FMTFEUNWSA-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)/t6-,8+,11+/m0/s1.
What are the key properties of (4aS,5S,7aS)-7a-(4-bromothiophen-2-yl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
(4aS,5S,7aS)-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 (4aS,5S,7aS)-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 123849460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).