(3S,3aS,6aR)-5-(3-chloro-5-fluoro-4-pyridinyl)-3-methoxy-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide

C12H14ClFN2O3S — CID 167771217

IUPAC(3S,3aS,6aR)-5-(3-chloro-5-fluoro-4-pyridinyl)-3-methoxy-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide
SMILESCO[C@@H]1CS(=O)(=O)[C@H]2CN(c3c(F)cncc3Cl)C[C@@H]12
InChIInChI=1S/C12H14ClFN2O3S/c1-19-10-6-20(17,18)11-5-16(4-7(10)11)12-8(13)2-15-3-9(12)14/h2-3,7,10-11H,4-6H2,1H3/t7-,10+,11-/m0/s1
InChIKeyOJDYGJOHDVKMJQ-XROYCOCOSA-N
MW320.77 g/mol
LogP1.12
Rot. Bonds2

About (3S,3aS,6aR)-5-(3-chloro-5-fluoro-4-pyridinyl)-3-methoxy-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide

(3S,3aS,6aR)-5-(3-chloro-5-fluoro-4-pyridinyl)-3-methoxy-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide (PubChem CID 167771217) has the molecular formula C12H14ClFN2O3S and a molecular weight of 320.77 g/mol. Its IUPAC name is (3S,3aS,6aR)-5-(3-chloro-5-fluoro-4-pyridinyl)-3-methoxy-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide.

Molecular Properties

Compound Name(3S,3aS,6aR)-5-(3-chloro-5-fluoro-4-pyridinyl)-3-methoxy-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide
PubChem CID167771217
Molecular FormulaC12H14ClFN2O3S
Molecular Weight320.77 g/mol
Exact Mass320.04
IUPAC Name(3S,3aS,6aR)-5-(3-chloro-5-fluoro-4-pyridinyl)-3-methoxy-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide
SMILESCO[C@@H]1CS(=O)(=O)[C@H]2CN(c3c(F)cncc3Cl)C[C@@H]12
InChIInChI=1S/C12H14ClFN2O3S/c1-19-10-6-20(17,18)11-5-16(4-7(10)11)12-8(13)2-15-3-9(12)14/h2-3,7,10-11H,4-6H2,1H3/t7-,10+,11-/m0/s1
InChIKeyOJDYGJOHDVKMJQ-XROYCOCOSA-N
XLogP1.12
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.77
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,3aS,6aR)-5-(3-chloro-5-fluoro-4-pyridinyl)-3-methoxy-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-5-(3-chloro-5-fluoro-4-pyridinyl)-3-methoxy-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide?
The IUPAC name of (3S,3aS,6aR)-5-(3-chloro-5-fluoro-4-pyridinyl)-3-methoxy-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide (CID 167771217) is (3S,3aS,6aR)-5-(3-chloro-5-fluoro-4-pyridinyl)-3-methoxy-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide.
What is the SMILES notation for (3S,3aS,6aR)-5-(3-chloro-5-fluoro-4-pyridinyl)-3-methoxy-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide?
The canonical SMILES for (3S,3aS,6aR)-5-(3-chloro-5-fluoro-4-pyridinyl)-3-methoxy-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide is CO[C@@H]1CS(=O)(=O)[C@H]2CN(c3c(F)cncc3Cl)C[C@@H]12.
What is the InChIKey of (3S,3aS,6aR)-5-(3-chloro-5-fluoro-4-pyridinyl)-3-methoxy-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide?
The InChIKey is OJDYGJOHDVKMJQ-XROYCOCOSA-N. The full InChI is InChI=1S/C12H14ClFN2O3S/c1-19-10-6-20(17,18)11-5-16(4-7(10)11)12-8(13)2-15-3-9(12)14/h2-3,7,10-11H,4-6H2,1H3/t7-,10+,11-/m0/s1.
What are the key properties of (3S,3aS,6aR)-5-(3-chloro-5-fluoro-4-pyridinyl)-3-methoxy-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide?
(3S,3aS,6aR)-5-(3-chloro-5-fluoro-4-pyridinyl)-3-methoxy-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide has a molecular weight of 320.77 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-5-(3-chloro-5-fluoro-4-pyridinyl)-3-methoxy-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide is sourced from PubChem (CID 167771217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).