[2-(4-methylanilino)-2-oxoethyl] 2-[4-(1,3-dithian-2-yl)phenoxy]acetate

C21H23NO4S2 — CID 55385627

IUPAC[2-(4-methylanilino)-2-oxoethyl] 2-[4-(1,3-dithian-2-yl)phenoxy]acetate
SMILESCc1ccc(NC(=O)COC(=O)COc2ccc(C3SCCCS3)cc2)cc1
InChIInChI=1S/C21H23NO4S2/c1-15-3-7-17(8-4-15)22-19(23)13-26-20(24)14-25-18-9-5-16(6-10-18)21-27-11-2-12-28-21/h3-10,21H,2,11-14H2,1H3,(H,22,23)
InChIKeyMNVIGAYUUBYSGU-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.42
Rot. Bonds7

About [2-(4-methylanilino)-2-oxoethyl] 2-[4-(1,3-dithian-2-yl)phenoxy]acetate

[2-(4-methylanilino)-2-oxoethyl] 2-[4-(1,3-dithian-2-yl)phenoxy]acetate (PubChem CID 55385627) has the molecular formula C21H23NO4S2 and a molecular weight of 417.55 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 2-[4-(1,3-dithian-2-yl)phenoxy]acetate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 2-[4-(1,3-dithian-2-yl)phenoxy]acetate
PubChem CID55385627
Molecular FormulaC21H23NO4S2
Molecular Weight417.55 g/mol
Exact Mass417.11
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 2-[4-(1,3-dithian-2-yl)phenoxy]acetate
SMILESCc1ccc(NC(=O)COC(=O)COc2ccc(C3SCCCS3)cc2)cc1
InChIInChI=1S/C21H23NO4S2/c1-15-3-7-17(8-4-15)22-19(23)13-26-20(24)14-25-18-9-5-16(6-10-18)21-27-11-2-12-28-21/h3-10,21H,2,11-14H2,1H3,(H,22,23)
InChIKeyMNVIGAYUUBYSGU-UHFFFAOYSA-N
XLogP4.42
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(4-methylanilino)-2-oxoethyl] 2-[4-(1,3-dithian-2-yl)phenoxy]acetate with MolForge

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Related Compounds

N-[4-(difluoromethoxy)phenyl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
CID 7603238
[2-(4-methylanilino)-2-oxoethyl] 2-(4-iodophenoxy)acetate
CID 55327028
2-[4-(1,3-dithian-2-yl)phenoxy]-N-(3-fluoro-4-methylphenyl)acetamide
CID 60594803
[2-(4-methylanilino)-2-oxoethyl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate
CID 9063344
N-(4-bromophenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
CID 7744117
2-[4-(1,3-dithian-2-yl)phenoxy]-N-(1-methyl-6-oxo-3-pyridinyl)acetamide
CID 71938593
N-(2-chloro-4-methylphenyl)-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
CID 7602844
2-(4-methylphenoxy)-N-(4-methylphenyl)acetamide
CID 681889
2-(dimethylamino)-N-[5-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-2-methylphenyl]acetamide
CID 166394653
2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-[(4-methylphenyl)methyl]acetamide
CID 9428045
2-[4-(1,3-dithian-2-yl)phenoxy]-N-(2-ethyl-6-methylphenyl)acetamide
CID 55382007
2-[4-(1,3-dithian-2-yl)phenoxy]-N-(3-sulfamoylphenyl)acetamide
CID 34752593

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 2-[4-(1,3-dithian-2-yl)phenoxy]acetate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 2-[4-(1,3-dithian-2-yl)phenoxy]acetate (CID 55385627) is [2-(4-methylanilino)-2-oxoethyl] 2-[4-(1,3-dithian-2-yl)phenoxy]acetate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 2-[4-(1,3-dithian-2-yl)phenoxy]acetate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 2-[4-(1,3-dithian-2-yl)phenoxy]acetate is Cc1ccc(NC(=O)COC(=O)COc2ccc(C3SCCCS3)cc2)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 2-[4-(1,3-dithian-2-yl)phenoxy]acetate?
The InChIKey is MNVIGAYUUBYSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S2/c1-15-3-7-17(8-4-15)22-19(23)13-26-20(24)14-25-18-9-5-16(6-10-18)21-27-11-2-12-28-21/h3-10,21H,2,11-14H2,1H3,(H,22,23).
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 2-[4-(1,3-dithian-2-yl)phenoxy]acetate?
[2-(4-methylanilino)-2-oxoethyl] 2-[4-(1,3-dithian-2-yl)phenoxy]acetate has a molecular weight of 417.55 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] 2-[4-(1,3-dithian-2-yl)phenoxy]acetate is sourced from PubChem (CID 55385627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).