(1R,2E,4E,5R)-8-methyl-2,4-bis[(3-methylthiophen-2-yl)methylidene]-8-azabicyclo[3.2.1]octan-3-one

C20H21NOS2 — CID 98185589

IUPAC(1R,2E,4E,5R)-8-methyl-2,4-bis[(3-methylthiophen-2-yl)methylidene]-8-azabicyclo[3.2.1]octan-3-one
SMILESCc1ccsc1/C=C1/C(=O)/C(=C/c2sccc2C)[C@H]2CC[C@H]1N2C
InChIInChI=1S/C20H21NOS2/c1-12-6-8-23-18(12)10-14-16-4-5-17(21(16)3)15(20(14)22)11-19-13(2)7-9-24-19/h6-11,16-17H,4-5H2,1-3H3/b14-10+,15-11+/t16-,17-/m1/s1
InChIKeyFUGSVMXVZYTXAZ-XUGLWYKQSA-N
MW355.53 g/mol
LogP4.94
Rot. Bonds2

About (1R,2E,4E,5R)-8-methyl-2,4-bis[(3-methylthiophen-2-yl)methylidene]-8-azabicyclo[3.2.1]octan-3-one

(1R,2E,4E,5R)-8-methyl-2,4-bis[(3-methylthiophen-2-yl)methylidene]-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 98185589) has the molecular formula C20H21NOS2 and a molecular weight of 355.53 g/mol. Its IUPAC name is (1R,2E,4E,5R)-8-methyl-2,4-bis[(3-methylthiophen-2-yl)methylidene]-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1R,2E,4E,5R)-8-methyl-2,4-bis[(3-methylthiophen-2-yl)methylidene]-8-azabicyclo[3.2.1]octan-3-one
PubChem CID98185589
Molecular FormulaC20H21NOS2
Molecular Weight355.53 g/mol
Exact Mass355.11
IUPAC Name(1R,2E,4E,5R)-8-methyl-2,4-bis[(3-methylthiophen-2-yl)methylidene]-8-azabicyclo[3.2.1]octan-3-one
SMILESCc1ccsc1/C=C1/C(=O)/C(=C/c2sccc2C)[C@H]2CC[C@H]1N2C
InChIInChI=1S/C20H21NOS2/c1-12-6-8-23-18(12)10-14-16-4-5-17(21(16)3)15(20(14)22)11-19-13(2)7-9-24-19/h6-11,16-17H,4-5H2,1-3H3/b14-10+,15-11+/t16-,17-/m1/s1
InChIKeyFUGSVMXVZYTXAZ-XUGLWYKQSA-N
XLogP4.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2E,4E,5R)-8-methyl-2,4-bis[(3-methylthiophen-2-yl)methylidene]-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1R,2E,4E,5R)-8-methyl-2,4-bis[(3-methylthiophen-2-yl)methylidene]-8-azabicyclo[3.2.1]octan-3-one (CID 98185589) is (1R,2E,4E,5R)-8-methyl-2,4-bis[(3-methylthiophen-2-yl)methylidene]-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1R,2E,4E,5R)-8-methyl-2,4-bis[(3-methylthiophen-2-yl)methylidene]-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1R,2E,4E,5R)-8-methyl-2,4-bis[(3-methylthiophen-2-yl)methylidene]-8-azabicyclo[3.2.1]octan-3-one is Cc1ccsc1/C=C1/C(=O)/C(=C/c2sccc2C)[C@H]2CC[C@H]1N2C.
What is the InChIKey of (1R,2E,4E,5R)-8-methyl-2,4-bis[(3-methylthiophen-2-yl)methylidene]-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is FUGSVMXVZYTXAZ-XUGLWYKQSA-N. The full InChI is InChI=1S/C20H21NOS2/c1-12-6-8-23-18(12)10-14-16-4-5-17(21(16)3)15(20(14)22)11-19-13(2)7-9-24-19/h6-11,16-17H,4-5H2,1-3H3/b14-10+,15-11+/t16-,17-/m1/s1.
What are the key properties of (1R,2E,4E,5R)-8-methyl-2,4-bis[(3-methylthiophen-2-yl)methylidene]-8-azabicyclo[3.2.1]octan-3-one?
(1R,2E,4E,5R)-8-methyl-2,4-bis[(3-methylthiophen-2-yl)methylidene]-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 355.53 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2E,4E,5R)-8-methyl-2,4-bis[(3-methylthiophen-2-yl)methylidene]-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 98185589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).