1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(prop-2-enylamino)ethanone

C18H20N2OS — CID 3421591

IUPAC1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(prop-2-enylamino)ethanone
SMILESC=CCNCC(=O)N1CCc2sccc2C1c1ccccc1
InChIInChI=1S/C18H20N2OS/c1-2-10-19-13-17(21)20-11-8-16-15(9-12-22-16)18(20)14-6-4-3-5-7-14/h2-7,9,12,18-19H,1,8,10-11,13H2
InChIKeyANKXZXKDJLKNOR-UHFFFAOYSA-N
MW312.44 g/mol
LogP3.00
Rot. Bonds5

About 1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(prop-2-enylamino)ethanone

1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(prop-2-enylamino)ethanone (PubChem CID 3421591) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is 1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(prop-2-enylamino)ethanone.

Molecular Properties

Compound Name1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(prop-2-enylamino)ethanone
PubChem CID3421591
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(prop-2-enylamino)ethanone
SMILESC=CCNCC(=O)N1CCc2sccc2C1c1ccccc1
InChIInChI=1S/C18H20N2OS/c1-2-10-19-13-17(21)20-11-8-16-15(9-12-22-16)18(20)14-6-4-3-5-7-14/h2-7,9,12,18-19H,1,8,10-11,13H2
InChIKeyANKXZXKDJLKNOR-UHFFFAOYSA-N
XLogP3.00
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(prop-2-enylamino)ethanone?
The IUPAC name of 1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(prop-2-enylamino)ethanone (CID 3421591) is 1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(prop-2-enylamino)ethanone.
What is the SMILES notation for 1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(prop-2-enylamino)ethanone?
The canonical SMILES for 1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(prop-2-enylamino)ethanone is C=CCNCC(=O)N1CCc2sccc2C1c1ccccc1.
What is the InChIKey of 1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(prop-2-enylamino)ethanone?
The InChIKey is ANKXZXKDJLKNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2OS/c1-2-10-19-13-17(21)20-11-8-16-15(9-12-22-16)18(20)14-6-4-3-5-7-14/h2-7,9,12,18-19H,1,8,10-11,13H2.
What are the key properties of 1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(prop-2-enylamino)ethanone?
1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(prop-2-enylamino)ethanone has a molecular weight of 312.44 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(prop-2-enylamino)ethanone is sourced from PubChem (CID 3421591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).