(2S)-3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]propane-1,2-diol

C9H9Cl2N3O2S — CID 65475050

IUPAC(2S)-3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]propane-1,2-diol
SMILESOC[C@@H](O)CNc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C9H9Cl2N3O2S/c10-5-1-6(11)8-9(14-17-13-8)7(5)12-2-4(16)3-15/h1,4,12,15-16H,2-3H2/t4-/m0/s1
InChIKeyFIHPUSWZRVFGJG-BYPYZUCNSA-N
MW294.16 g/mol
LogP2.48
Rot. Bonds4

About (2S)-3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]propane-1,2-diol

(2S)-3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]propane-1,2-diol (PubChem CID 65475050) has the molecular formula C9H9Cl2N3O2S and a molecular weight of 294.16 g/mol. Its IUPAC name is (2S)-3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]propane-1,2-diol
PubChem CID65475050
Molecular FormulaC9H9Cl2N3O2S
Molecular Weight294.16 g/mol
Exact Mass292.98
IUPAC Name(2S)-3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]propane-1,2-diol
SMILESOC[C@@H](O)CNc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C9H9Cl2N3O2S/c10-5-1-6(11)8-9(14-17-13-8)7(5)12-2-4(16)3-15/h1,4,12,15-16H,2-3H2/t4-/m0/s1
InChIKeyFIHPUSWZRVFGJG-BYPYZUCNSA-N
XLogP2.48
TPSA77.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.16
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]propane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]propane-1,2-diol?
The IUPAC name of (2S)-3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]propane-1,2-diol (CID 65475050) is (2S)-3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]propane-1,2-diol?
The canonical SMILES for (2S)-3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]propane-1,2-diol is OC[C@@H](O)CNc1c(Cl)cc(Cl)c2c1N=S=N2.
What is the InChIKey of (2S)-3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]propane-1,2-diol?
The InChIKey is FIHPUSWZRVFGJG-BYPYZUCNSA-N. The full InChI is InChI=1S/C9H9Cl2N3O2S/c10-5-1-6(11)8-9(14-17-13-8)7(5)12-2-4(16)3-15/h1,4,12,15-16H,2-3H2/t4-/m0/s1.
What are the key properties of (2S)-3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]propane-1,2-diol?
(2S)-3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]propane-1,2-diol has a molecular weight of 294.16 g/mol, XLogP of 2.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]propane-1,2-diol is sourced from PubChem (CID 65475050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).