(1S,4S)-2-(2-methylsulfanylphenyl)-5-(quinoline-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

C22H19N3O2S — CID 26348165

IUPAC(1S,4S)-2-(2-methylsulfanylphenyl)-5-(quinoline-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCSc1ccccc1N1C(=O)[C@@H]2C[C@H]1CN2C(=O)c1ccc2ccccc2n1
InChIInChI=1S/C22H19N3O2S/c1-28-20-9-5-4-8-18(20)25-15-12-19(22(25)27)24(13-15)21(26)17-11-10-14-6-2-3-7-16(14)23-17/h2-11,15,19H,12-13H2,1H3/t15-,19-/m0/s1
InChIKeyWBHPLMFMLPFFQS-KXBFYZLASA-N
MW389.48 g/mol
LogP3.59
Rot. Bonds3

About (1S,4S)-2-(2-methylsulfanylphenyl)-5-(quinoline-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

(1S,4S)-2-(2-methylsulfanylphenyl)-5-(quinoline-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one (PubChem CID 26348165) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is (1S,4S)-2-(2-methylsulfanylphenyl)-5-(quinoline-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4S)-2-(2-methylsulfanylphenyl)-5-(quinoline-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
PubChem CID26348165
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name(1S,4S)-2-(2-methylsulfanylphenyl)-5-(quinoline-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCSc1ccccc1N1C(=O)[C@@H]2C[C@H]1CN2C(=O)c1ccc2ccccc2n1
InChIInChI=1S/C22H19N3O2S/c1-28-20-9-5-4-8-18(20)25-15-12-19(22(25)27)24(13-15)21(26)17-11-10-14-6-2-3-7-16(14)23-17/h2-11,15,19H,12-13H2,1H3/t15-,19-/m0/s1
InChIKeyWBHPLMFMLPFFQS-KXBFYZLASA-N
XLogP3.59
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-(2-methylsulfanylphenyl)-5-(quinoline-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4S)-2-(2-methylsulfanylphenyl)-5-(quinoline-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one (CID 26348165) is (1S,4S)-2-(2-methylsulfanylphenyl)-5-(quinoline-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4S)-2-(2-methylsulfanylphenyl)-5-(quinoline-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4S)-2-(2-methylsulfanylphenyl)-5-(quinoline-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one is CSc1ccccc1N1C(=O)[C@@H]2C[C@H]1CN2C(=O)c1ccc2ccccc2n1.
What is the InChIKey of (1S,4S)-2-(2-methylsulfanylphenyl)-5-(quinoline-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
The InChIKey is WBHPLMFMLPFFQS-KXBFYZLASA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-28-20-9-5-4-8-18(20)25-15-12-19(22(25)27)24(13-15)21(26)17-11-10-14-6-2-3-7-16(14)23-17/h2-11,15,19H,12-13H2,1H3/t15-,19-/m0/s1.
What are the key properties of (1S,4S)-2-(2-methylsulfanylphenyl)-5-(quinoline-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
(1S,4S)-2-(2-methylsulfanylphenyl)-5-(quinoline-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one has a molecular weight of 389.48 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-(2-methylsulfanylphenyl)-5-(quinoline-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 26348165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).