(5R)-3-amino-2-(4-bromobenzoyl)-6-oxospiro[5,7-dihydrothieno[2,3-b]pyridine-4,1'-cyclohexane]-5-carbonitrile

C20H18BrN3O2S — CID 1049797

IUPAC(5R)-3-amino-2-(4-bromobenzoyl)-6-oxospiro[5,7-dihydrothieno[2,3-b]pyridine-4,1'-cyclohexane]-5-carbonitrile
SMILESN#C[C@@H]1C(=O)Nc2sc(C(=O)c3ccc(Br)cc3)c(N)c2C12CCCCC2
InChIInChI=1S/C20H18BrN3O2S/c21-12-6-4-11(5-7-12)16(25)17-15(23)14-19(27-17)24-18(26)13(10-22)20(14)8-2-1-3-9-20/h4-7,13H,1-3,8-9,23H2,(H,24,26)/t13-/m1/s1
InChIKeyFLXVJMMEHYRKEO-CYBMUJFWSA-N
MW444.35 g/mol
LogP4.62
Rot. Bonds2

About (5R)-3-amino-2-(4-bromobenzoyl)-6-oxospiro[5,7-dihydrothieno[2,3-b]pyridine-4,1'-cyclohexane]-5-carbonitrile

(5R)-3-amino-2-(4-bromobenzoyl)-6-oxospiro[5,7-dihydrothieno[2,3-b]pyridine-4,1'-cyclohexane]-5-carbonitrile (PubChem CID 1049797) has the molecular formula C20H18BrN3O2S and a molecular weight of 444.35 g/mol. Its IUPAC name is (5R)-3-amino-2-(4-bromobenzoyl)-6-oxospiro[5,7-dihydrothieno[2,3-b]pyridine-4,1'-cyclohexane]-5-carbonitrile.

Molecular Properties

Compound Name(5R)-3-amino-2-(4-bromobenzoyl)-6-oxospiro[5,7-dihydrothieno[2,3-b]pyridine-4,1'-cyclohexane]-5-carbonitrile
PubChem CID1049797
Molecular FormulaC20H18BrN3O2S
Molecular Weight444.35 g/mol
Exact Mass443.03
IUPAC Name(5R)-3-amino-2-(4-bromobenzoyl)-6-oxospiro[5,7-dihydrothieno[2,3-b]pyridine-4,1'-cyclohexane]-5-carbonitrile
SMILESN#C[C@@H]1C(=O)Nc2sc(C(=O)c3ccc(Br)cc3)c(N)c2C12CCCCC2
InChIInChI=1S/C20H18BrN3O2S/c21-12-6-4-11(5-7-12)16(25)17-15(23)14-19(27-17)24-18(26)13(10-22)20(14)8-2-1-3-9-20/h4-7,13H,1-3,8-9,23H2,(H,24,26)/t13-/m1/s1
InChIKeyFLXVJMMEHYRKEO-CYBMUJFWSA-N
XLogP4.62
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.35
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-amino-2-(4-bromobenzoyl)-6-oxospiro[5,7-dihydrothieno[2,3-b]pyridine-4,1'-cyclohexane]-5-carbonitrile?
The IUPAC name of (5R)-3-amino-2-(4-bromobenzoyl)-6-oxospiro[5,7-dihydrothieno[2,3-b]pyridine-4,1'-cyclohexane]-5-carbonitrile (CID 1049797) is (5R)-3-amino-2-(4-bromobenzoyl)-6-oxospiro[5,7-dihydrothieno[2,3-b]pyridine-4,1'-cyclohexane]-5-carbonitrile.
What is the SMILES notation for (5R)-3-amino-2-(4-bromobenzoyl)-6-oxospiro[5,7-dihydrothieno[2,3-b]pyridine-4,1'-cyclohexane]-5-carbonitrile?
The canonical SMILES for (5R)-3-amino-2-(4-bromobenzoyl)-6-oxospiro[5,7-dihydrothieno[2,3-b]pyridine-4,1'-cyclohexane]-5-carbonitrile is N#C[C@@H]1C(=O)Nc2sc(C(=O)c3ccc(Br)cc3)c(N)c2C12CCCCC2.
What is the InChIKey of (5R)-3-amino-2-(4-bromobenzoyl)-6-oxospiro[5,7-dihydrothieno[2,3-b]pyridine-4,1'-cyclohexane]-5-carbonitrile?
The InChIKey is FLXVJMMEHYRKEO-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H18BrN3O2S/c21-12-6-4-11(5-7-12)16(25)17-15(23)14-19(27-17)24-18(26)13(10-22)20(14)8-2-1-3-9-20/h4-7,13H,1-3,8-9,23H2,(H,24,26)/t13-/m1/s1.
What are the key properties of (5R)-3-amino-2-(4-bromobenzoyl)-6-oxospiro[5,7-dihydrothieno[2,3-b]pyridine-4,1'-cyclohexane]-5-carbonitrile?
(5R)-3-amino-2-(4-bromobenzoyl)-6-oxospiro[5,7-dihydrothieno[2,3-b]pyridine-4,1'-cyclohexane]-5-carbonitrile has a molecular weight of 444.35 g/mol, XLogP of 4.62, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-amino-2-(4-bromobenzoyl)-6-oxospiro[5,7-dihydrothieno[2,3-b]pyridine-4,1'-cyclohexane]-5-carbonitrile is sourced from PubChem (CID 1049797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).