(1S,4R)-5-(4-methylthiophene-2-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

C11H11NO3S — CID 98211844

IUPAC(1S,4R)-5-(4-methylthiophene-2-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESCc1csc(C(=O)N2C[C@@H]3C[C@@H]2C(=O)O3)c1
InChIInChI=1S/C11H11NO3S/c1-6-2-9(16-5-6)10(13)12-4-7-3-8(12)11(14)15-7/h2,5,7-8H,3-4H2,1H3/t7-,8+/m0/s1
InChIKeyPAWGIMDGLAHYCJ-JGVFFNPUSA-N
MW237.28 g/mol
LogP1.20
Rot. Bonds1

About (1S,4R)-5-(4-methylthiophene-2-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

(1S,4R)-5-(4-methylthiophene-2-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (PubChem CID 98211844) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is (1S,4R)-5-(4-methylthiophene-2-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4R)-5-(4-methylthiophene-2-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
PubChem CID98211844
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Name(1S,4R)-5-(4-methylthiophene-2-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESCc1csc(C(=O)N2C[C@@H]3C[C@@H]2C(=O)O3)c1
InChIInChI=1S/C11H11NO3S/c1-6-2-9(16-5-6)10(13)12-4-7-3-8(12)11(14)15-7/h2,5,7-8H,3-4H2,1H3/t7-,8+/m0/s1
InChIKeyPAWGIMDGLAHYCJ-JGVFFNPUSA-N
XLogP1.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(thiophene-3-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 71790495
(1R,4R)-5-(3,4-difluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 95985306
(1S,4R)-5-(2,1,3-benzothiadiazole-5-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 98211837
(1R,4R)-5-(2-chloro-6-fluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 95985310
(1R,4S)-5-(5-chloro-2-methoxybenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 98211706
5-(naphthalene-1-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 71790473
(1R,4R)-5-(naphthalene-1-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 95985316
(1R,4R)-5-(2-oxochromene-3-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 95985334
(1R,4S)-5-[4-(trifluoromethoxy)benzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 98211858
[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-methylthiophen-2-yl)methanone
CID 90564655
(1S,4S)-5-(2-phenyltriazole-4-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 95985271
(4-methylthiophen-2-yl)-[2,3,4-tris(4-methylthiophene-2-carbonyl)cyclobutyl]methanone
CID 101434742

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-5-(4-methylthiophene-2-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4R)-5-(4-methylthiophene-2-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (CID 98211844) is (1S,4R)-5-(4-methylthiophene-2-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4R)-5-(4-methylthiophene-2-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4R)-5-(4-methylthiophene-2-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is Cc1csc(C(=O)N2C[C@@H]3C[C@@H]2C(=O)O3)c1.
What is the InChIKey of (1S,4R)-5-(4-methylthiophene-2-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is PAWGIMDGLAHYCJ-JGVFFNPUSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-6-2-9(16-5-6)10(13)12-4-7-3-8(12)11(14)15-7/h2,5,7-8H,3-4H2,1H3/t7-,8+/m0/s1.
What are the key properties of (1S,4R)-5-(4-methylthiophene-2-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
(1S,4R)-5-(4-methylthiophene-2-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 237.28 g/mol, XLogP of 1.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-5-(4-methylthiophene-2-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 98211844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).