(2S,6R)-11-[[(3aR,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

C13H16N4O2S2 — CID 162532343

IUPAC(2S,6R)-11-[[(3aR,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
SMILESC1=C(CSC2=N[C@H]3COC[C@@H]3N2)N2C(=N[C@H]3COC[C@H]32)S1
InChIInChI=1S/C13H16N4O2S2/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)/t8-,9-,10-,11+/m0/s1
InChIKeyGXFJQRPCQGUESQ-XWLWVQCSSA-N
MW324.43 g/mol
LogP0.47
Rot. Bonds2

About (2S,6R)-11-[[(3aR,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

(2S,6R)-11-[[(3aR,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 (PubChem CID 162532343) has the molecular formula C13H16N4O2S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is (2S,6R)-11-[[(3aR,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.

Molecular Properties

Compound Name(2S,6R)-11-[[(3aR,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
PubChem CID162532343
Molecular FormulaC13H16N4O2S2
Molecular Weight324.43 g/mol
Exact Mass324.07
IUPAC Name(2S,6R)-11-[[(3aR,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
SMILESC1=C(CSC2=N[C@H]3COC[C@@H]3N2)N2C(=N[C@H]3COC[C@H]32)S1
InChIInChI=1S/C13H16N4O2S2/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)/t8-,9-,10-,11+/m0/s1
InChIKeyGXFJQRPCQGUESQ-XWLWVQCSSA-N
XLogP0.47
TPSA58.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S,6R)-11-[[(3aR,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-11-[[(3aR,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?
The IUPAC name of (2S,6R)-11-[[(3aR,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 (CID 162532343) is (2S,6R)-11-[[(3aR,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.
What is the SMILES notation for (2S,6R)-11-[[(3aR,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?
The canonical SMILES for (2S,6R)-11-[[(3aR,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 is C1=C(CSC2=N[C@H]3COC[C@@H]3N2)N2C(=N[C@H]3COC[C@H]32)S1.
What is the InChIKey of (2S,6R)-11-[[(3aR,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?
The InChIKey is GXFJQRPCQGUESQ-XWLWVQCSSA-N. The full InChI is InChI=1S/C13H16N4O2S2/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)/t8-,9-,10-,11+/m0/s1.
What are the key properties of (2S,6R)-11-[[(3aR,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?
(2S,6R)-11-[[(3aR,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 has a molecular weight of 324.43 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-11-[[(3aR,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 is sourced from PubChem (CID 162532343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).