ethyl 2-[4-[4-(diethylamino)benzoyl]phenyl]sulfanylacetate

C21H25NO3S — CID 176827240

IUPACethyl 2-[4-[4-(diethylamino)benzoyl]phenyl]sulfanylacetate
SMILESCCOC(=O)CSc1ccc(C(=O)c2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C21H25NO3S/c1-4-22(5-2)18-11-7-16(8-12-18)21(24)17-9-13-19(14-10-17)26-15-20(23)25-6-3/h7-14H,4-6,15H2,1-3H3
InChIKeyZVHGQXKDBWLDTR-UHFFFAOYSA-N
MW371.50 g/mol
LogP4.42
Rot. Bonds9

About ethyl 2-[4-[4-(diethylamino)benzoyl]phenyl]sulfanylacetate

ethyl 2-[4-[4-(diethylamino)benzoyl]phenyl]sulfanylacetate (PubChem CID 176827240) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is ethyl 2-[4-[4-(diethylamino)benzoyl]phenyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-(diethylamino)benzoyl]phenyl]sulfanylacetate
PubChem CID176827240
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Nameethyl 2-[4-[4-(diethylamino)benzoyl]phenyl]sulfanylacetate
SMILESCCOC(=O)CSc1ccc(C(=O)c2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C21H25NO3S/c1-4-22(5-2)18-11-7-16(8-12-18)21(24)17-9-13-19(14-10-17)26-15-20(23)25-6-3/h7-14H,4-6,15H2,1-3H3
InChIKeyZVHGQXKDBWLDTR-UHFFFAOYSA-N
XLogP4.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[4-(aminomethyl)phenyl]sulfanylacetate
CID 63808556
ethyl 2-(4-methoxyphenyl)sulfanylacetate
CID 1482371
[4-[2-[4-(diethylamino)phenyl]ethenyl]phenyl]-phenylmethanone
CID 141211346
N'-[2-(4-chlorophenyl)sulfanylacetyl]-4-(diethylamino)benzohydrazide
CID 7434037
bis[4-(diethylamino)phenyl]methanone;bis[4-(dimethylamino)phenyl]methanone;diphenylmethanone
CID 161451495
[4-(diethylamino)phenyl]-phenylmethanone;phenyl-(4-phenylphenyl)methanone
CID 175454528
ethyl 2-(4-amino-N-ethylanilino)acetate
CID 63233621
ethyl 2-[4-[(tert-butylamino)methyl]phenyl]sulfanylacetate
CID 63808211
methyl (E)-3-[4-(2-ethoxy-2-oxoethyl)sulfanylphenyl]prop-2-enoate
CID 10564709
ethyl 2-thiophen-3-ylsulfanylacetate
CID 13099962
ethyl 2-(4-amino-3-carbamoylphenyl)sulfanylacetate
CID 54979960
ethyl 2-[4-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate
CID 55240397

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-(diethylamino)benzoyl]phenyl]sulfanylacetate?
The IUPAC name of ethyl 2-[4-[4-(diethylamino)benzoyl]phenyl]sulfanylacetate (CID 176827240) is ethyl 2-[4-[4-(diethylamino)benzoyl]phenyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[4-[4-(diethylamino)benzoyl]phenyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[4-[4-(diethylamino)benzoyl]phenyl]sulfanylacetate is CCOC(=O)CSc1ccc(C(=O)c2ccc(N(CC)CC)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[4-(diethylamino)benzoyl]phenyl]sulfanylacetate?
The InChIKey is ZVHGQXKDBWLDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-4-22(5-2)18-11-7-16(8-12-18)21(24)17-9-13-19(14-10-17)26-15-20(23)25-6-3/h7-14H,4-6,15H2,1-3H3.
What are the key properties of ethyl 2-[4-[4-(diethylamino)benzoyl]phenyl]sulfanylacetate?
ethyl 2-[4-[4-(diethylamino)benzoyl]phenyl]sulfanylacetate has a molecular weight of 371.50 g/mol, XLogP of 4.42, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-(diethylamino)benzoyl]phenyl]sulfanylacetate is sourced from PubChem (CID 176827240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).