5-chloro-4-[3-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-1-yl]pyridin-3-amine

C11H16ClN3OS — CID 157414916

IUPAC5-chloro-4-[3-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-1-yl]pyridin-3-amine
SMILESC=S(C)(=O)C1CCN(c2c(N)cncc2Cl)C1
InChIInChI=1S/C11H16ClN3OS/c1-17(2,16)8-3-4-15(7-8)11-9(12)5-14-6-10(11)13/h5-6,8H,1,3-4,7,13H2,2H3
InChIKeyLBNRYERVRBBOIX-UHFFFAOYSA-N
MW273.79 g/mol
LogP1.24
Rot. Bonds2

About 5-chloro-4-[3-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-1-yl]pyridin-3-amine

5-chloro-4-[3-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-1-yl]pyridin-3-amine (PubChem CID 157414916) has the molecular formula C11H16ClN3OS and a molecular weight of 273.79 g/mol. Its IUPAC name is 5-chloro-4-[3-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-1-yl]pyridin-3-amine.

Molecular Properties

Compound Name5-chloro-4-[3-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-1-yl]pyridin-3-amine
PubChem CID157414916
Molecular FormulaC11H16ClN3OS
Molecular Weight273.79 g/mol
Exact Mass273.07
IUPAC Name5-chloro-4-[3-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-1-yl]pyridin-3-amine
SMILESC=S(C)(=O)C1CCN(c2c(N)cncc2Cl)C1
InChIInChI=1S/C11H16ClN3OS/c1-17(2,16)8-3-4-15(7-8)11-9(12)5-14-6-10(11)13/h5-6,8H,1,3-4,7,13H2,2H3
InChIKeyLBNRYERVRBBOIX-UHFFFAOYSA-N
XLogP1.24
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.79
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[3-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-1-yl]pyridin-3-amine?
The IUPAC name of 5-chloro-4-[3-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-1-yl]pyridin-3-amine (CID 157414916) is 5-chloro-4-[3-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-1-yl]pyridin-3-amine.
What is the SMILES notation for 5-chloro-4-[3-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-1-yl]pyridin-3-amine?
The canonical SMILES for 5-chloro-4-[3-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-1-yl]pyridin-3-amine is C=S(C)(=O)C1CCN(c2c(N)cncc2Cl)C1.
What is the InChIKey of 5-chloro-4-[3-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-1-yl]pyridin-3-amine?
The InChIKey is LBNRYERVRBBOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3OS/c1-17(2,16)8-3-4-15(7-8)11-9(12)5-14-6-10(11)13/h5-6,8H,1,3-4,7,13H2,2H3.
What are the key properties of 5-chloro-4-[3-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-1-yl]pyridin-3-amine?
5-chloro-4-[3-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-1-yl]pyridin-3-amine has a molecular weight of 273.79 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[3-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-1-yl]pyridin-3-amine is sourced from PubChem (CID 157414916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).