2-bicyclo[2.2.1]hept-5-enyl-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone

C17H21NOS — CID 75413277

IUPAC2-bicyclo[2.2.1]hept-5-enyl-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
SMILESCCC1c2ccsc2CCN1C(=O)C1CC2C=CC1C2
InChIInChI=1S/C17H21NOS/c1-2-15-13-6-8-20-16(13)5-7-18(15)17(19)14-10-11-3-4-12(14)9-11/h3-4,6,8,11-12,14-15H,2,5,7,9-10H2,1H3
InChIKeyRJKCLOQTRSQISA-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.80
Rot. Bonds2

About 2-bicyclo[2.2.1]hept-5-enyl-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone

2-bicyclo[2.2.1]hept-5-enyl-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone (PubChem CID 75413277) has the molecular formula C17H21NOS and a molecular weight of 287.43 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]hept-5-enyl-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone.

Molecular Properties

Compound Name2-bicyclo[2.2.1]hept-5-enyl-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
PubChem CID75413277
Molecular FormulaC17H21NOS
Molecular Weight287.43 g/mol
Exact Mass287.13
IUPAC Name2-bicyclo[2.2.1]hept-5-enyl-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
SMILESCCC1c2ccsc2CCN1C(=O)C1CC2C=CC1C2
InChIInChI=1S/C17H21NOS/c1-2-15-13-6-8-20-16(13)5-7-18(15)17(19)14-10-11-3-4-12(14)9-11/h3-4,6,8,11-12,14-15H,2,5,7,9-10H2,1H3
InChIKeyRJKCLOQTRSQISA-UHFFFAOYSA-N
XLogP3.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bicyclo[2.2.1]hept-5-enyl-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

(2-aminocyclohexyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 64822421
(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-(2-methylpiperidin-4-yl)methanone
CID 106739379
(6-chloro-3-pyridinyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 47120174
cyclopropyl-[4-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)piperidin-1-yl]methanone
CID 46442151
(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-[(3R)-piperidin-3-yl]methanone
CID 81130003
2-amino-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one;hydrochloride
CID 119294015
1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(methylamino)ethanone;hydrochloride
CID 119731903
3-amino-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one;hydrochloride
CID 119294012
(2S)-2-amino-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 61146658
(3,5-diaminophenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 61107490
(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-(4-methylpiperidin-4-yl)methanone
CID 63121981
2-(tert-butylamino)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 112723931

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]hept-5-enyl-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
The IUPAC name of 2-bicyclo[2.2.1]hept-5-enyl-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone (CID 75413277) is 2-bicyclo[2.2.1]hept-5-enyl-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone.
What is the SMILES notation for 2-bicyclo[2.2.1]hept-5-enyl-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
The canonical SMILES for 2-bicyclo[2.2.1]hept-5-enyl-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone is CCC1c2ccsc2CCN1C(=O)C1CC2C=CC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]hept-5-enyl-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
The InChIKey is RJKCLOQTRSQISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NOS/c1-2-15-13-6-8-20-16(13)5-7-18(15)17(19)14-10-11-3-4-12(14)9-11/h3-4,6,8,11-12,14-15H,2,5,7,9-10H2,1H3.
What are the key properties of 2-bicyclo[2.2.1]hept-5-enyl-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
2-bicyclo[2.2.1]hept-5-enyl-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone has a molecular weight of 287.43 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]hept-5-enyl-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone is sourced from PubChem (CID 75413277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).