(2-naphthalen-1-yl-2-oxoethyl) 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate

C22H20O4S — CID 9464807

IUPAC(2-naphthalen-1-yl-2-oxoethyl) 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
SMILESCc1cc(C(=O)CCC(=O)OCC(=O)c2cccc3ccccc23)c(C)s1
InChIInChI=1S/C22H20O4S/c1-14-12-19(15(2)27-14)20(23)10-11-22(25)26-13-21(24)18-9-5-7-16-6-3-4-8-17(16)18/h3-9,12H,10-11,13H2,1-2H3
InChIKeyHUDPPSOACWIBSW-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.91
Rot. Bonds7

About (2-naphthalen-1-yl-2-oxoethyl) 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate

(2-naphthalen-1-yl-2-oxoethyl) 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate (PubChem CID 9464807) has the molecular formula C22H20O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is (2-naphthalen-1-yl-2-oxoethyl) 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate.

Molecular Properties

Compound Name(2-naphthalen-1-yl-2-oxoethyl) 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
PubChem CID9464807
Molecular FormulaC22H20O4S
Molecular Weight380.47 g/mol
Exact Mass380.11
IUPAC Name(2-naphthalen-1-yl-2-oxoethyl) 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
SMILESCc1cc(C(=O)CCC(=O)OCC(=O)c2cccc3ccccc23)c(C)s1
InChIInChI=1S/C22H20O4S/c1-14-12-19(15(2)27-14)20(23)10-11-22(25)26-13-21(24)18-9-5-7-16-6-3-4-8-17(16)18/h3-9,12H,10-11,13H2,1-2H3
InChIKeyHUDPPSOACWIBSW-UHFFFAOYSA-N
XLogP4.91
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 7603594
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 8887661
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 18286411
[2-(4-bromophenyl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7790856
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3-(benzenesulfonyl)propanoate
CID 8942550
1,3-benzothiazol-2-ylmethyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7399761
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7400096
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7649741
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-hydroxybenzoate
CID 8861754
(1,3-dioxoisoindol-2-yl)methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7399927
[2-(3-ethylanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 18229917
[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 9457911

Frequently Asked Questions

What is the IUPAC name of (2-naphthalen-1-yl-2-oxoethyl) 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The IUPAC name of (2-naphthalen-1-yl-2-oxoethyl) 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate (CID 9464807) is (2-naphthalen-1-yl-2-oxoethyl) 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate.
What is the SMILES notation for (2-naphthalen-1-yl-2-oxoethyl) 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The canonical SMILES for (2-naphthalen-1-yl-2-oxoethyl) 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate is Cc1cc(C(=O)CCC(=O)OCC(=O)c2cccc3ccccc23)c(C)s1.
What is the InChIKey of (2-naphthalen-1-yl-2-oxoethyl) 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The InChIKey is HUDPPSOACWIBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O4S/c1-14-12-19(15(2)27-14)20(23)10-11-22(25)26-13-21(24)18-9-5-7-16-6-3-4-8-17(16)18/h3-9,12H,10-11,13H2,1-2H3.
What are the key properties of (2-naphthalen-1-yl-2-oxoethyl) 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
(2-naphthalen-1-yl-2-oxoethyl) 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate has a molecular weight of 380.47 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-naphthalen-1-yl-2-oxoethyl) 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate is sourced from PubChem (CID 9464807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).