ethane;(4Z)-4-[[[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]methylidene]-1,2-dihydroquinolin-3-one;methanethiol

C20H28N2OS — CID 143139983

IUPACethane;(4Z)-4-[[[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]methylidene]-1,2-dihydroquinolin-3-one;methanethiol
SMILESC=C/C=C(\C=C/C)N/C=C1\C(=O)CNc2ccccc21.CC.CS
InChIInChI=1S/C17H18N2O.C2H6.CH4S/c1-3-7-13(8-4-2)18-11-15-14-9-5-6-10-16(14)19-12-17(15)20;2*1-2/h3-11,18-19H,1,12H2,2H3;1-2H3;2H,1H3/b8-4-,13-7+,15-11-;;
InChIKeyFNYKKZWRLOTJKX-PNSCPNILSA-N
MW344.52 g/mol
LogP4.83
Rot. Bonds4

About ethane;(4Z)-4-[[[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]methylidene]-1,2-dihydroquinolin-3-one;methanethiol

ethane;(4Z)-4-[[[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]methylidene]-1,2-dihydroquinolin-3-one;methanethiol (PubChem CID 143139983) has the molecular formula C20H28N2OS and a molecular weight of 344.52 g/mol. Its IUPAC name is ethane;(4Z)-4-[[[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]methylidene]-1,2-dihydroquinolin-3-one;methanethiol.

Molecular Properties

Compound Nameethane;(4Z)-4-[[[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]methylidene]-1,2-dihydroquinolin-3-one;methanethiol
PubChem CID143139983
Molecular FormulaC20H28N2OS
Molecular Weight344.52 g/mol
Exact Mass344.19
IUPAC Nameethane;(4Z)-4-[[[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]methylidene]-1,2-dihydroquinolin-3-one;methanethiol
SMILESC=C/C=C(\C=C/C)N/C=C1\C(=O)CNc2ccccc21.CC.CS
InChIInChI=1S/C17H18N2O.C2H6.CH4S/c1-3-7-13(8-4-2)18-11-15-14-9-5-6-10-16(14)19-12-17(15)20;2*1-2/h3-11,18-19H,1,12H2,2H3;1-2H3;2H,1H3/b8-4-,13-7+,15-11-;;
InChIKeyFNYKKZWRLOTJKX-PNSCPNILSA-N
XLogP4.83
TPSA41.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(4Z)-4-[[[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]methylidene]-1,2-dihydroquinolin-3-one;methanethiol?
The IUPAC name of ethane;(4Z)-4-[[[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]methylidene]-1,2-dihydroquinolin-3-one;methanethiol (CID 143139983) is ethane;(4Z)-4-[[[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]methylidene]-1,2-dihydroquinolin-3-one;methanethiol.
What is the SMILES notation for ethane;(4Z)-4-[[[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]methylidene]-1,2-dihydroquinolin-3-one;methanethiol?
The canonical SMILES for ethane;(4Z)-4-[[[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]methylidene]-1,2-dihydroquinolin-3-one;methanethiol is C=C/C=C(\C=C/C)N/C=C1\C(=O)CNc2ccccc21.CC.CS.
What is the InChIKey of ethane;(4Z)-4-[[[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]methylidene]-1,2-dihydroquinolin-3-one;methanethiol?
The InChIKey is FNYKKZWRLOTJKX-PNSCPNILSA-N. The full InChI is InChI=1S/C17H18N2O.C2H6.CH4S/c1-3-7-13(8-4-2)18-11-15-14-9-5-6-10-16(14)19-12-17(15)20;2*1-2/h3-11,18-19H,1,12H2,2H3;1-2H3;2H,1H3/b8-4-,13-7+,15-11-;;.
What are the key properties of ethane;(4Z)-4-[[[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]methylidene]-1,2-dihydroquinolin-3-one;methanethiol?
ethane;(4Z)-4-[[[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]methylidene]-1,2-dihydroquinolin-3-one;methanethiol has a molecular weight of 344.52 g/mol, XLogP of 4.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4Z)-4-[[[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]methylidene]-1,2-dihydroquinolin-3-one;methanethiol is sourced from PubChem (CID 143139983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).