3-(3-naphthalen-1-ylthiophen-2-yl)-N-pentylsulfonylprop-2-enamide

C22H23NO3S2 — CID 66860649

IUPAC3-(3-naphthalen-1-ylthiophen-2-yl)-N-pentylsulfonylprop-2-enamide
SMILESCCCCCS(=O)(=O)NC(=O)C=Cc1sccc1-c1cccc2ccccc12
InChIInChI=1S/C22H23NO3S2/c1-2-3-6-16-28(25,26)23-22(24)13-12-21-20(14-15-27-21)19-11-7-9-17-8-4-5-10-18(17)19/h4-5,7-15H,2-3,6,16H2,1H3,(H,23,24)
InChIKeyYMJWSMSPCLHEHZ-UHFFFAOYSA-N
MW413.56 g/mol
LogP5.22
Rot. Bonds8

About 3-(3-naphthalen-1-ylthiophen-2-yl)-N-pentylsulfonylprop-2-enamide

3-(3-naphthalen-1-ylthiophen-2-yl)-N-pentylsulfonylprop-2-enamide (PubChem CID 66860649) has the molecular formula C22H23NO3S2 and a molecular weight of 413.56 g/mol. Its IUPAC name is 3-(3-naphthalen-1-ylthiophen-2-yl)-N-pentylsulfonylprop-2-enamide.

Molecular Properties

Compound Name3-(3-naphthalen-1-ylthiophen-2-yl)-N-pentylsulfonylprop-2-enamide
PubChem CID66860649
Molecular FormulaC22H23NO3S2
Molecular Weight413.56 g/mol
Exact Mass413.11
IUPAC Name3-(3-naphthalen-1-ylthiophen-2-yl)-N-pentylsulfonylprop-2-enamide
SMILESCCCCCS(=O)(=O)NC(=O)C=Cc1sccc1-c1cccc2ccccc12
InChIInChI=1S/C22H23NO3S2/c1-2-3-6-16-28(25,26)23-22(24)13-12-21-20(14-15-27-21)19-11-7-9-17-8-4-5-10-18(17)19/h4-5,7-15H,2-3,6,16H2,1H3,(H,23,24)
InChIKeyYMJWSMSPCLHEHZ-UHFFFAOYSA-N
XLogP5.22
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-naphthalen-1-ylthiophen-2-yl)-N-pentylsulfonylprop-2-enamide?
The IUPAC name of 3-(3-naphthalen-1-ylthiophen-2-yl)-N-pentylsulfonylprop-2-enamide (CID 66860649) is 3-(3-naphthalen-1-ylthiophen-2-yl)-N-pentylsulfonylprop-2-enamide.
What is the SMILES notation for 3-(3-naphthalen-1-ylthiophen-2-yl)-N-pentylsulfonylprop-2-enamide?
The canonical SMILES for 3-(3-naphthalen-1-ylthiophen-2-yl)-N-pentylsulfonylprop-2-enamide is CCCCCS(=O)(=O)NC(=O)C=Cc1sccc1-c1cccc2ccccc12.
What is the InChIKey of 3-(3-naphthalen-1-ylthiophen-2-yl)-N-pentylsulfonylprop-2-enamide?
The InChIKey is YMJWSMSPCLHEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S2/c1-2-3-6-16-28(25,26)23-22(24)13-12-21-20(14-15-27-21)19-11-7-9-17-8-4-5-10-18(17)19/h4-5,7-15H,2-3,6,16H2,1H3,(H,23,24).
What are the key properties of 3-(3-naphthalen-1-ylthiophen-2-yl)-N-pentylsulfonylprop-2-enamide?
3-(3-naphthalen-1-ylthiophen-2-yl)-N-pentylsulfonylprop-2-enamide has a molecular weight of 413.56 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-naphthalen-1-ylthiophen-2-yl)-N-pentylsulfonylprop-2-enamide is sourced from PubChem (CID 66860649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).