(NE,R)-N-[1-(7-bromo-3-chlorothieno[2,3-c]pyridin-2-yl)ethylidene]-2-methylpropane-2-sulfinamide

C13H14BrClN2OS2 — CID 118424740

IUPAC(NE,R)-N-[1-(7-bromo-3-chlorothieno[2,3-c]pyridin-2-yl)ethylidene]-2-methylpropane-2-sulfinamide
SMILESC/C(=N\[S@](=O)C(C)(C)C)c1sc2c(Br)nccc2c1Cl
InChIInChI=1S/C13H14BrClN2OS2/c1-7(17-20(18)13(2,3)4)10-9(15)8-5-6-16-12(14)11(8)19-10/h5-6H,1-4H3/b17-7+/t20-/m1/s1
InChIKeyLFVFLJGMIRKIIW-KDRVJRGFSA-N
MW393.76 g/mol
LogP4.98
Rot. Bonds2

About (NE,R)-N-[1-(7-bromo-3-chlorothieno[2,3-c]pyridin-2-yl)ethylidene]-2-methylpropane-2-sulfinamide

(NE,R)-N-[1-(7-bromo-3-chlorothieno[2,3-c]pyridin-2-yl)ethylidene]-2-methylpropane-2-sulfinamide (PubChem CID 118424740) has the molecular formula C13H14BrClN2OS2 and a molecular weight of 393.76 g/mol. Its IUPAC name is (NE,R)-N-[1-(7-bromo-3-chlorothieno[2,3-c]pyridin-2-yl)ethylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-N-[1-(7-bromo-3-chlorothieno[2,3-c]pyridin-2-yl)ethylidene]-2-methylpropane-2-sulfinamide
PubChem CID118424740
Molecular FormulaC13H14BrClN2OS2
Molecular Weight393.76 g/mol
Exact Mass391.94
IUPAC Name(NE,R)-N-[1-(7-bromo-3-chlorothieno[2,3-c]pyridin-2-yl)ethylidene]-2-methylpropane-2-sulfinamide
SMILESC/C(=N\[S@](=O)C(C)(C)C)c1sc2c(Br)nccc2c1Cl
InChIInChI=1S/C13H14BrClN2OS2/c1-7(17-20(18)13(2,3)4)10-9(15)8-5-6-16-12(14)11(8)19-10/h5-6H,1-4H3/b17-7+/t20-/m1/s1
InChIKeyLFVFLJGMIRKIIW-KDRVJRGFSA-N
XLogP4.98
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.76
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE,R)-N-[1-(7-bromo-3-chlorothieno[2,3-c]pyridin-2-yl)ethylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,R)-N-[1-(7-bromo-3-chlorothieno[2,3-c]pyridin-2-yl)ethylidene]-2-methylpropane-2-sulfinamide (CID 118424740) is (NE,R)-N-[1-(7-bromo-3-chlorothieno[2,3-c]pyridin-2-yl)ethylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,R)-N-[1-(7-bromo-3-chlorothieno[2,3-c]pyridin-2-yl)ethylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,R)-N-[1-(7-bromo-3-chlorothieno[2,3-c]pyridin-2-yl)ethylidene]-2-methylpropane-2-sulfinamide is C/C(=N\[S@](=O)C(C)(C)C)c1sc2c(Br)nccc2c1Cl.
What is the InChIKey of (NE,R)-N-[1-(7-bromo-3-chlorothieno[2,3-c]pyridin-2-yl)ethylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is LFVFLJGMIRKIIW-KDRVJRGFSA-N. The full InChI is InChI=1S/C13H14BrClN2OS2/c1-7(17-20(18)13(2,3)4)10-9(15)8-5-6-16-12(14)11(8)19-10/h5-6H,1-4H3/b17-7+/t20-/m1/s1.
What are the key properties of (NE,R)-N-[1-(7-bromo-3-chlorothieno[2,3-c]pyridin-2-yl)ethylidene]-2-methylpropane-2-sulfinamide?
(NE,R)-N-[1-(7-bromo-3-chlorothieno[2,3-c]pyridin-2-yl)ethylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 393.76 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-N-[1-(7-bromo-3-chlorothieno[2,3-c]pyridin-2-yl)ethylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 118424740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).