(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-methoxythiophen-2-yl)methanone

C13H16ClNO2S — CID 81129558

IUPAC(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-methoxythiophen-2-yl)methanone
SMILESCOc1ccsc1C(=O)N1C2CCC1CC(Cl)C2
InChIInChI=1S/C13H16ClNO2S/c1-17-11-4-5-18-12(11)13(16)15-9-2-3-10(15)7-8(14)6-9/h4-5,8-10H,2-3,6-7H2,1H3
InChIKeyDSSYJRDGOGITTQ-UHFFFAOYSA-N
MW285.80 g/mol
LogP3.13
Rot. Bonds2

About (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-methoxythiophen-2-yl)methanone

(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-methoxythiophen-2-yl)methanone (PubChem CID 81129558) has the molecular formula C13H16ClNO2S and a molecular weight of 285.80 g/mol. Its IUPAC name is (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-methoxythiophen-2-yl)methanone.

Molecular Properties

Compound Name(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-methoxythiophen-2-yl)methanone
PubChem CID81129558
Molecular FormulaC13H16ClNO2S
Molecular Weight285.80 g/mol
Exact Mass285.06
IUPAC Name(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-methoxythiophen-2-yl)methanone
SMILESCOc1ccsc1C(=O)N1C2CCC1CC(Cl)C2
InChIInChI=1S/C13H16ClNO2S/c1-17-11-4-5-18-12(11)13(16)15-9-2-3-10(15)7-8(14)6-9/h4-5,8-10H,2-3,6-7H2,1H3
InChIKeyDSSYJRDGOGITTQ-UHFFFAOYSA-N
XLogP3.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-methoxythiophen-2-yl)methanone?
The IUPAC name of (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-methoxythiophen-2-yl)methanone (CID 81129558) is (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-methoxythiophen-2-yl)methanone.
What is the SMILES notation for (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-methoxythiophen-2-yl)methanone?
The canonical SMILES for (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-methoxythiophen-2-yl)methanone is COc1ccsc1C(=O)N1C2CCC1CC(Cl)C2.
What is the InChIKey of (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-methoxythiophen-2-yl)methanone?
The InChIKey is DSSYJRDGOGITTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2S/c1-17-11-4-5-18-12(11)13(16)15-9-2-3-10(15)7-8(14)6-9/h4-5,8-10H,2-3,6-7H2,1H3.
What are the key properties of (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-methoxythiophen-2-yl)methanone?
(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-methoxythiophen-2-yl)methanone has a molecular weight of 285.80 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-methoxythiophen-2-yl)methanone is sourced from PubChem (CID 81129558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).