naphthalen-1-yl 3-thiophen-2-ylprop-2-enoate

C17H12O2S — CID 586287

IUPACnaphthalen-1-yl 3-thiophen-2-ylprop-2-enoate
SMILESO=C(C=Cc1cccs1)Oc1cccc2ccccc12
InChIInChI=1S/C17H12O2S/c18-17(11-10-14-7-4-12-20-14)19-16-9-3-6-13-5-1-2-8-15(13)16/h1-12H
InChIKeyGRLRKIRXODEUKV-UHFFFAOYSA-N
MW280.35 g/mol
LogP4.52
Rot. Bonds3

About naphthalen-1-yl 3-thiophen-2-ylprop-2-enoate

naphthalen-1-yl 3-thiophen-2-ylprop-2-enoate (PubChem CID 586287) has the molecular formula C17H12O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is naphthalen-1-yl 3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Namenaphthalen-1-yl 3-thiophen-2-ylprop-2-enoate
PubChem CID586287
Molecular FormulaC17H12O2S
Molecular Weight280.35 g/mol
Exact Mass280.06
IUPAC Namenaphthalen-1-yl 3-thiophen-2-ylprop-2-enoate
SMILESO=C(C=Cc1cccs1)Oc1cccc2ccccc12
InChIInChI=1S/C17H12O2S/c18-17(11-10-14-7-4-12-20-14)19-16-9-3-6-13-5-1-2-8-15(13)16/h1-12H
InChIKeyGRLRKIRXODEUKV-UHFFFAOYSA-N
XLogP4.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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2-(Thiophene-3-carbonyl)-1,2-dihydrobenzo[f]chromen-3-one
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methyl 3-methyl-1-thiophen-2-yl-1H-benzo[f]chromene-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl 3-thiophen-2-ylprop-2-enoate?
The IUPAC name of naphthalen-1-yl 3-thiophen-2-ylprop-2-enoate (CID 586287) is naphthalen-1-yl 3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for naphthalen-1-yl 3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for naphthalen-1-yl 3-thiophen-2-ylprop-2-enoate is O=C(C=Cc1cccs1)Oc1cccc2ccccc12.
What is the InChIKey of naphthalen-1-yl 3-thiophen-2-ylprop-2-enoate?
The InChIKey is GRLRKIRXODEUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O2S/c18-17(11-10-14-7-4-12-20-14)19-16-9-3-6-13-5-1-2-8-15(13)16/h1-12H.
What are the key properties of naphthalen-1-yl 3-thiophen-2-ylprop-2-enoate?
naphthalen-1-yl 3-thiophen-2-ylprop-2-enoate has a molecular weight of 280.35 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl 3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 586287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).