(7-fluoro-1-thiophen-2-yl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate

C18H17FO2S — CID 89475201

IUPAC(7-fluoro-1-thiophen-2-yl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(c2cccs2)CCCc2ccc(F)cc21
InChIInChI=1S/C18H17FO2S/c1-12(2)17(20)21-18(16-6-4-10-22-16)9-3-5-13-7-8-14(19)11-15(13)18/h4,6-8,10-11H,1,3,5,9H2,2H3
InChIKeyUVWSXRQOUOMWOF-UHFFFAOYSA-N
MW316.40 g/mol
LogP4.59
Rot. Bonds3

About (7-fluoro-1-thiophen-2-yl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate

(7-fluoro-1-thiophen-2-yl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate (PubChem CID 89475201) has the molecular formula C18H17FO2S and a molecular weight of 316.40 g/mol. Its IUPAC name is (7-fluoro-1-thiophen-2-yl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(7-fluoro-1-thiophen-2-yl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate
PubChem CID89475201
Molecular FormulaC18H17FO2S
Molecular Weight316.40 g/mol
Exact Mass316.09
IUPAC Name(7-fluoro-1-thiophen-2-yl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(c2cccs2)CCCc2ccc(F)cc21
InChIInChI=1S/C18H17FO2S/c1-12(2)17(20)21-18(16-6-4-10-22-16)9-3-5-13-7-8-14(19)11-15(13)18/h4,6-8,10-11H,1,3,5,9H2,2H3
InChIKeyUVWSXRQOUOMWOF-UHFFFAOYSA-N
XLogP4.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-fluoro-1-thiophen-2-yl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate?
The IUPAC name of (7-fluoro-1-thiophen-2-yl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate (CID 89475201) is (7-fluoro-1-thiophen-2-yl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (7-fluoro-1-thiophen-2-yl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate?
The canonical SMILES for (7-fluoro-1-thiophen-2-yl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(c2cccs2)CCCc2ccc(F)cc21.
What is the InChIKey of (7-fluoro-1-thiophen-2-yl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate?
The InChIKey is UVWSXRQOUOMWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO2S/c1-12(2)17(20)21-18(16-6-4-10-22-16)9-3-5-13-7-8-14(19)11-15(13)18/h4,6-8,10-11H,1,3,5,9H2,2H3.
What are the key properties of (7-fluoro-1-thiophen-2-yl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate?
(7-fluoro-1-thiophen-2-yl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate has a molecular weight of 316.40 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-fluoro-1-thiophen-2-yl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 89475201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).