methyl 4-[5-(1-naphthalen-2-ylethenyl)thiophen-2-yl]butanoate

C21H20O2S — CID 67842199

IUPACmethyl 4-[5-(1-naphthalen-2-ylethenyl)thiophen-2-yl]butanoate
SMILESC=C(c1ccc2ccccc2c1)c1ccc(CCCC(=O)OC)s1
InChIInChI=1S/C21H20O2S/c1-15(17-11-10-16-6-3-4-7-18(16)14-17)20-13-12-19(24-20)8-5-9-21(22)23-2/h3-4,6-7,10-14H,1,5,8-9H2,2H3
InChIKeyDVRWDZCBAJCSKB-UHFFFAOYSA-N
MW336.46 g/mol
LogP5.46
Rot. Bonds6

About methyl 4-[5-(1-naphthalen-2-ylethenyl)thiophen-2-yl]butanoate

methyl 4-[5-(1-naphthalen-2-ylethenyl)thiophen-2-yl]butanoate (PubChem CID 67842199) has the molecular formula C21H20O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is methyl 4-[5-(1-naphthalen-2-ylethenyl)thiophen-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[5-(1-naphthalen-2-ylethenyl)thiophen-2-yl]butanoate
PubChem CID67842199
Molecular FormulaC21H20O2S
Molecular Weight336.46 g/mol
Exact Mass336.12
IUPAC Namemethyl 4-[5-(1-naphthalen-2-ylethenyl)thiophen-2-yl]butanoate
SMILESC=C(c1ccc2ccccc2c1)c1ccc(CCCC(=O)OC)s1
InChIInChI=1S/C21H20O2S/c1-15(17-11-10-16-6-3-4-7-18(16)14-17)20-13-12-19(24-20)8-5-9-21(22)23-2/h3-4,6-7,10-14H,1,5,8-9H2,2H3
InChIKeyDVRWDZCBAJCSKB-UHFFFAOYSA-N
XLogP5.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.46
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(1-naphthalen-2-ylethenyl)thiophen-2-yl]butanoate?
The IUPAC name of methyl 4-[5-(1-naphthalen-2-ylethenyl)thiophen-2-yl]butanoate (CID 67842199) is methyl 4-[5-(1-naphthalen-2-ylethenyl)thiophen-2-yl]butanoate.
What is the SMILES notation for methyl 4-[5-(1-naphthalen-2-ylethenyl)thiophen-2-yl]butanoate?
The canonical SMILES for methyl 4-[5-(1-naphthalen-2-ylethenyl)thiophen-2-yl]butanoate is C=C(c1ccc2ccccc2c1)c1ccc(CCCC(=O)OC)s1.
What is the InChIKey of methyl 4-[5-(1-naphthalen-2-ylethenyl)thiophen-2-yl]butanoate?
The InChIKey is DVRWDZCBAJCSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O2S/c1-15(17-11-10-16-6-3-4-7-18(16)14-17)20-13-12-19(24-20)8-5-9-21(22)23-2/h3-4,6-7,10-14H,1,5,8-9H2,2H3.
What are the key properties of methyl 4-[5-(1-naphthalen-2-ylethenyl)thiophen-2-yl]butanoate?
methyl 4-[5-(1-naphthalen-2-ylethenyl)thiophen-2-yl]butanoate has a molecular weight of 336.46 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(1-naphthalen-2-ylethenyl)thiophen-2-yl]butanoate is sourced from PubChem (CID 67842199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).