(2S,6R)-11-[[(3aS,6aR)-3a,4,6,6a-tetrahydro-1H-furo[3,4-d]imidazol-2-yl]sulfanylmethyl]-4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-7,10-diene;dihydrochloride

C13H18Cl2N4O2S2 — CID 162532352

IUPAC(2S,6R)-11-[[(3aS,6aR)-3a,4,6,6a-tetrahydro-1H-furo[3,4-d]imidazol-2-yl]sulfanylmethyl]-4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-7,10-diene;dihydrochloride
SMILESC1=C(CSC2=N[C@@H]3COC[C@@H]3N2)N2C(=N[C@H]3COC[C@H]32)S1.Cl.Cl
InChIInChI=1S/C13H16N4O2S2.2ClH/c1-8-9(2-18-1)15-12(14-8)20-5-7-6-21-13-16-10-3-19-4-11(10)17(7)13;;/h6,8-11H,1-5H2,(H,14,15);2*1H/t8-,9+,10-,11+;;/m0../s1
InChIKeyVMYLVCBWWWUYSC-OFODMXJISA-N
MW397.35 g/mol
LogP1.32
Rot. Bonds2

About (2S,6R)-11-[[(3aS,6aR)-3a,4,6,6a-tetrahydro-1H-furo[3,4-d]imidazol-2-yl]sulfanylmethyl]-4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-7,10-diene;dihydrochloride

(2S,6R)-11-[[(3aS,6aR)-3a,4,6,6a-tetrahydro-1H-furo[3,4-d]imidazol-2-yl]sulfanylmethyl]-4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-7,10-diene;dihydrochloride (PubChem CID 162532352) has the molecular formula C13H18Cl2N4O2S2 and a molecular weight of 397.35 g/mol. Its IUPAC name is (2S,6R)-11-[[(3aS,6aR)-3a,4,6,6a-tetrahydro-1H-furo[3,4-d]imidazol-2-yl]sulfanylmethyl]-4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-7,10-diene;dihydrochloride.

Molecular Properties

Compound Name(2S,6R)-11-[[(3aS,6aR)-3a,4,6,6a-tetrahydro-1H-furo[3,4-d]imidazol-2-yl]sulfanylmethyl]-4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-7,10-diene;dihydrochloride
PubChem CID162532352
Molecular FormulaC13H18Cl2N4O2S2
Molecular Weight397.35 g/mol
Exact Mass396.02
IUPAC Name(2S,6R)-11-[[(3aS,6aR)-3a,4,6,6a-tetrahydro-1H-furo[3,4-d]imidazol-2-yl]sulfanylmethyl]-4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-7,10-diene;dihydrochloride
SMILESC1=C(CSC2=N[C@@H]3COC[C@@H]3N2)N2C(=N[C@H]3COC[C@H]32)S1.Cl.Cl
InChIInChI=1S/C13H16N4O2S2.2ClH/c1-8-9(2-18-1)15-12(14-8)20-5-7-6-21-13-16-10-3-19-4-11(10)17(7)13;;/h6,8-11H,1-5H2,(H,14,15);2*1H/t8-,9+,10-,11+;;/m0../s1
InChIKeyVMYLVCBWWWUYSC-OFODMXJISA-N
XLogP1.32
TPSA58.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S,6R)-11-[[(3aS,6aR)-3a,4,6,6a-tetrahydro-1H-furo[3,4-d]imidazol-2-yl]sulfanylmethyl]-4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-7,10-diene;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-11-[[(3aS,6aR)-3a,4,6,6a-tetrahydro-1H-furo[3,4-d]imidazol-2-yl]sulfanylmethyl]-4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-7,10-diene;dihydrochloride?
The IUPAC name of (2S,6R)-11-[[(3aS,6aR)-3a,4,6,6a-tetrahydro-1H-furo[3,4-d]imidazol-2-yl]sulfanylmethyl]-4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-7,10-diene;dihydrochloride (CID 162532352) is (2S,6R)-11-[[(3aS,6aR)-3a,4,6,6a-tetrahydro-1H-furo[3,4-d]imidazol-2-yl]sulfanylmethyl]-4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-7,10-diene;dihydrochloride.
What is the SMILES notation for (2S,6R)-11-[[(3aS,6aR)-3a,4,6,6a-tetrahydro-1H-furo[3,4-d]imidazol-2-yl]sulfanylmethyl]-4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-7,10-diene;dihydrochloride?
The canonical SMILES for (2S,6R)-11-[[(3aS,6aR)-3a,4,6,6a-tetrahydro-1H-furo[3,4-d]imidazol-2-yl]sulfanylmethyl]-4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-7,10-diene;dihydrochloride is C1=C(CSC2=N[C@@H]3COC[C@@H]3N2)N2C(=N[C@H]3COC[C@H]32)S1.Cl.Cl.
What is the InChIKey of (2S,6R)-11-[[(3aS,6aR)-3a,4,6,6a-tetrahydro-1H-furo[3,4-d]imidazol-2-yl]sulfanylmethyl]-4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-7,10-diene;dihydrochloride?
The InChIKey is VMYLVCBWWWUYSC-OFODMXJISA-N. The full InChI is InChI=1S/C13H16N4O2S2.2ClH/c1-8-9(2-18-1)15-12(14-8)20-5-7-6-21-13-16-10-3-19-4-11(10)17(7)13;;/h6,8-11H,1-5H2,(H,14,15);2*1H/t8-,9+,10-,11+;;/m0../s1.
What are the key properties of (2S,6R)-11-[[(3aS,6aR)-3a,4,6,6a-tetrahydro-1H-furo[3,4-d]imidazol-2-yl]sulfanylmethyl]-4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-7,10-diene;dihydrochloride?
(2S,6R)-11-[[(3aS,6aR)-3a,4,6,6a-tetrahydro-1H-furo[3,4-d]imidazol-2-yl]sulfanylmethyl]-4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-7,10-diene;dihydrochloride has a molecular weight of 397.35 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-11-[[(3aS,6aR)-3a,4,6,6a-tetrahydro-1H-furo[3,4-d]imidazol-2-yl]sulfanylmethyl]-4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-7,10-diene;dihydrochloride is sourced from PubChem (CID 162532352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).