ethyl 3-(4-methoxyanilino)-1,1-dioxothiolane-3-carboxylate

C14H19NO5S — CID 63166073

IUPACethyl 3-(4-methoxyanilino)-1,1-dioxothiolane-3-carboxylate
SMILESCCOC(=O)C1(Nc2ccc(OC)cc2)CCS(=O)(=O)C1
InChIInChI=1S/C14H19NO5S/c1-3-20-13(16)14(8-9-21(17,18)10-14)15-11-4-6-12(19-2)7-5-11/h4-7,15H,3,8-10H2,1-2H3
InChIKeyIHWRDYWVIGENAE-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.23
Rot. Bonds5

About ethyl 3-(4-methoxyanilino)-1,1-dioxothiolane-3-carboxylate

ethyl 3-(4-methoxyanilino)-1,1-dioxothiolane-3-carboxylate (PubChem CID 63166073) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is ethyl 3-(4-methoxyanilino)-1,1-dioxothiolane-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methoxyanilino)-1,1-dioxothiolane-3-carboxylate
PubChem CID63166073
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Nameethyl 3-(4-methoxyanilino)-1,1-dioxothiolane-3-carboxylate
SMILESCCOC(=O)C1(Nc2ccc(OC)cc2)CCS(=O)(=O)C1
InChIInChI=1S/C14H19NO5S/c1-3-20-13(16)14(8-9-21(17,18)10-14)15-11-4-6-12(19-2)7-5-11/h4-7,15H,3,8-10H2,1-2H3
InChIKeyIHWRDYWVIGENAE-UHFFFAOYSA-N
XLogP1.23
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(4-methylanilino)cyclopentane-1-carboxylate
CID 54889893
3-(4-methylanilino)-1,1-dioxothiolane-3-carboxylic acid
CID 63166074
methyl 1-(4-methoxyanilino)cyclohexane-1-carboxylate
CID 54890159
1-(4-methoxyanilino)cyclohexane-1-carboxamide
CID 2310511
1-(4-methoxyanilino)cycloheptane-1-carboxamide
CID 54889423
ethyl 4-[4-[1,1,1,3,3,3-hexafluoro-2-(2,2,2-trifluoroacetyl)oxypropan-2-yl]anilino]-1,1-dioxothiane-4-carboxylate
CID 87999087
ethyl (1S)-6,6-difluoro-1-(4-methoxyanilino)cyclohex-3-ene-1-carboxylate
CID 101409765
1-(4-methoxyanilino)cyclohexane-1-carboxylate
CID 7018136
ethyl 3,3-dimethyl-1-(4-methylanilino)cyclopentane-1-carboxylate
CID 80699790
ethyl 3-(3-methoxyanilino)thiolane-3-carboxylate
CID 54890596
4-(4-methoxyanilino)oxane-4-carboxamide
CID 54889147
ethyl 4-(4-fluoroanilino)oxane-4-carboxylate
CID 54890141

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methoxyanilino)-1,1-dioxothiolane-3-carboxylate?
The IUPAC name of ethyl 3-(4-methoxyanilino)-1,1-dioxothiolane-3-carboxylate (CID 63166073) is ethyl 3-(4-methoxyanilino)-1,1-dioxothiolane-3-carboxylate.
What is the SMILES notation for ethyl 3-(4-methoxyanilino)-1,1-dioxothiolane-3-carboxylate?
The canonical SMILES for ethyl 3-(4-methoxyanilino)-1,1-dioxothiolane-3-carboxylate is CCOC(=O)C1(Nc2ccc(OC)cc2)CCS(=O)(=O)C1.
What is the InChIKey of ethyl 3-(4-methoxyanilino)-1,1-dioxothiolane-3-carboxylate?
The InChIKey is IHWRDYWVIGENAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-3-20-13(16)14(8-9-21(17,18)10-14)15-11-4-6-12(19-2)7-5-11/h4-7,15H,3,8-10H2,1-2H3.
What are the key properties of ethyl 3-(4-methoxyanilino)-1,1-dioxothiolane-3-carboxylate?
ethyl 3-(4-methoxyanilino)-1,1-dioxothiolane-3-carboxylate has a molecular weight of 313.38 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methoxyanilino)-1,1-dioxothiolane-3-carboxylate is sourced from PubChem (CID 63166073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).