ethyl 2-[5-(cyclohexa-1,5-diene-1-carbonyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetate

C22H22O4S — CID 148631236

IUPACethyl 2-[5-(cyclohexa-1,5-diene-1-carbonyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetate
SMILESCCOC(=O)Cc1cc(C(=O)C2=CCCC=C2)sc1-c1ccc(OC)cc1
InChIInChI=1S/C22H22O4S/c1-3-26-20(23)14-17-13-19(21(24)15-7-5-4-6-8-15)27-22(17)16-9-11-18(25-2)12-10-16/h5,7-13H,3-4,6,14H2,1-2H3
InChIKeyNIEMMBCDSRPUKZ-UHFFFAOYSA-N
MW382.48 g/mol
LogP4.99
Rot. Bonds7

About ethyl 2-[5-(cyclohexa-1,5-diene-1-carbonyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetate

ethyl 2-[5-(cyclohexa-1,5-diene-1-carbonyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetate (PubChem CID 148631236) has the molecular formula C22H22O4S and a molecular weight of 382.48 g/mol. Its IUPAC name is ethyl 2-[5-(cyclohexa-1,5-diene-1-carbonyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(cyclohexa-1,5-diene-1-carbonyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetate
PubChem CID148631236
Molecular FormulaC22H22O4S
Molecular Weight382.48 g/mol
Exact Mass382.12
IUPAC Nameethyl 2-[5-(cyclohexa-1,5-diene-1-carbonyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetate
SMILESCCOC(=O)Cc1cc(C(=O)C2=CCCC=C2)sc1-c1ccc(OC)cc1
InChIInChI=1S/C22H22O4S/c1-3-26-20(23)14-17-13-19(21(24)15-7-5-4-6-8-15)27-22(17)16-9-11-18(25-2)12-10-16/h5,7-13H,3-4,6,14H2,1-2H3
InChIKeyNIEMMBCDSRPUKZ-UHFFFAOYSA-N
XLogP4.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(cyclohexa-1,5-diene-1-carbonyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetate?
The IUPAC name of ethyl 2-[5-(cyclohexa-1,5-diene-1-carbonyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetate (CID 148631236) is ethyl 2-[5-(cyclohexa-1,5-diene-1-carbonyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(cyclohexa-1,5-diene-1-carbonyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-(cyclohexa-1,5-diene-1-carbonyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetate is CCOC(=O)Cc1cc(C(=O)C2=CCCC=C2)sc1-c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[5-(cyclohexa-1,5-diene-1-carbonyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetate?
The InChIKey is NIEMMBCDSRPUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4S/c1-3-26-20(23)14-17-13-19(21(24)15-7-5-4-6-8-15)27-22(17)16-9-11-18(25-2)12-10-16/h5,7-13H,3-4,6,14H2,1-2H3.
What are the key properties of ethyl 2-[5-(cyclohexa-1,5-diene-1-carbonyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetate?
ethyl 2-[5-(cyclohexa-1,5-diene-1-carbonyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetate has a molecular weight of 382.48 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(cyclohexa-1,5-diene-1-carbonyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetate is sourced from PubChem (CID 148631236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).