ethyl 3-(2-methoxyanilino)thiolane-3-carboxylate

C14H19NO3S — CID 54890456

IUPACethyl 3-(2-methoxyanilino)thiolane-3-carboxylate
SMILESCCOC(=O)C1(Nc2ccccc2OC)CCSC1
InChIInChI=1S/C14H19NO3S/c1-3-18-13(16)14(8-9-19-10-14)15-11-6-4-5-7-12(11)17-2/h4-7,15H,3,8-10H2,1-2H3
InChIKeyJXEPTQSJTWUKRF-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.55
Rot. Bonds5

About ethyl 3-(2-methoxyanilino)thiolane-3-carboxylate

ethyl 3-(2-methoxyanilino)thiolane-3-carboxylate (PubChem CID 54890456) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is ethyl 3-(2-methoxyanilino)thiolane-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-methoxyanilino)thiolane-3-carboxylate
PubChem CID54890456
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Nameethyl 3-(2-methoxyanilino)thiolane-3-carboxylate
SMILESCCOC(=O)C1(Nc2ccccc2OC)CCSC1
InChIInChI=1S/C14H19NO3S/c1-3-18-13(16)14(8-9-19-10-14)15-11-6-4-5-7-12(11)17-2/h4-7,15H,3,8-10H2,1-2H3
InChIKeyJXEPTQSJTWUKRF-UHFFFAOYSA-N
XLogP2.55
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(3-methoxyanilino)thiolane-3-carboxylate
CID 54890596
ethyl 3-(2-bromoanilino)thiane-3-carboxylate
CID 62873122
methyl 1-(2-methoxyanilino)cyclopropane-1-carboxylate
CID 103439505
ethyl 3-(4-bromoanilino)thiolane-3-carboxylate
CID 54890590
methyl 1-(2-methoxyanilino)cyclohexane-1-carboxylate
CID 54890268
1-(2-methoxyanilino)cyclobutane-1-carboxamide
CID 60996883
ethyl 3-(ethylamino)thiolane-3-carboxylate
CID 60788380
ethyl 1-(2-chloroanilino)cyclopropane-1-carboxylate
CID 103439478
ethyl 1-(2-bromoanilino)cyclobutane-1-carboxylate
CID 62389465
4-ethyl-1-(2-methoxyanilino)cyclohexane-1-carboxamide
CID 60996320
methyl 4-(2-methoxyanilino)piperidine-4-carboxylate
CID 61245036
methyl 3-ethyl-1-(2-methoxyanilino)cyclopentane-1-carboxylate
CID 64513805

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methoxyanilino)thiolane-3-carboxylate?
The IUPAC name of ethyl 3-(2-methoxyanilino)thiolane-3-carboxylate (CID 54890456) is ethyl 3-(2-methoxyanilino)thiolane-3-carboxylate.
What is the SMILES notation for ethyl 3-(2-methoxyanilino)thiolane-3-carboxylate?
The canonical SMILES for ethyl 3-(2-methoxyanilino)thiolane-3-carboxylate is CCOC(=O)C1(Nc2ccccc2OC)CCSC1.
What is the InChIKey of ethyl 3-(2-methoxyanilino)thiolane-3-carboxylate?
The InChIKey is JXEPTQSJTWUKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-3-18-13(16)14(8-9-19-10-14)15-11-6-4-5-7-12(11)17-2/h4-7,15H,3,8-10H2,1-2H3.
What are the key properties of ethyl 3-(2-methoxyanilino)thiolane-3-carboxylate?
ethyl 3-(2-methoxyanilino)thiolane-3-carboxylate has a molecular weight of 281.38 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methoxyanilino)thiolane-3-carboxylate is sourced from PubChem (CID 54890456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).