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

C14H19NO3S — CID 54890596

IUPACethyl 3-(3-methoxyanilino)thiolane-3-carboxylate
SMILESCCOC(=O)C1(Nc2cccc(OC)c2)CCSC1
InChIInChI=1S/C14H19NO3S/c1-3-18-13(16)14(7-8-19-10-14)15-11-5-4-6-12(9-11)17-2/h4-6,9,15H,3,7-8,10H2,1-2H3
InChIKeyMWTRVKVKUSJDGN-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.55
Rot. Bonds5

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

ethyl 3-(3-methoxyanilino)thiolane-3-carboxylate (PubChem CID 54890596) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is ethyl 3-(3-methoxyanilino)thiolane-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-methoxyanilino)thiolane-3-carboxylate
PubChem CID54890596
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Nameethyl 3-(3-methoxyanilino)thiolane-3-carboxylate
SMILESCCOC(=O)C1(Nc2cccc(OC)c2)CCSC1
InChIInChI=1S/C14H19NO3S/c1-3-18-13(16)14(7-8-19-10-14)15-11-5-4-6-12(9-11)17-2/h4-6,9,15H,3,7-8,10H2,1-2H3
InChIKeyMWTRVKVKUSJDGN-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-(2-methoxyanilino)thiolane-3-carboxylate
CID 54890456
ethyl 1-(3-methoxyanilino)-3-propan-2-ylcyclobutane-1-carboxylate
CID 103563491
ethyl 3-(3-bromoanilino)thiane-3-carboxylate
CID 62873291
ethyl 3-(4-bromoanilino)thiolane-3-carboxylate
CID 54890590
ethyl 3-(3-methoxyanilino)-1,5-dimethylpyrrolidine-3-carboxylate
CID 81472733
methyl 3-(3-methoxyanilino)-4,4-dimethylthiane-3-carboxylate
CID 79952786
methyl 1-ethyl-4-(3-methoxyanilino)piperidine-4-carboxylate
CID 60993286
methyl 3-(3-fluoroanilino)thiolane-3-carboxylate
CID 54890269
1-(3-methoxyanilino)-3,3-dimethylcyclopentane-1-carboxylic acid
CID 80700013
N'-(3-methoxyphenyl)-N-[(3-methoxythiolan-3-yl)methyl]oxamide
CID 90584455
4-(3-methylanilino)thiane-4-carboxylic acid
CID 55137542
ethyl 4-anilino-1-ethylpiperidine-4-carboxylate
CID 60992582

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-methoxyanilino)thiolane-3-carboxylate?
The IUPAC name of ethyl 3-(3-methoxyanilino)thiolane-3-carboxylate (CID 54890596) is ethyl 3-(3-methoxyanilino)thiolane-3-carboxylate.
What is the SMILES notation for ethyl 3-(3-methoxyanilino)thiolane-3-carboxylate?
The canonical SMILES for ethyl 3-(3-methoxyanilino)thiolane-3-carboxylate is CCOC(=O)C1(Nc2cccc(OC)c2)CCSC1.
What is the InChIKey of ethyl 3-(3-methoxyanilino)thiolane-3-carboxylate?
The InChIKey is MWTRVKVKUSJDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-3-18-13(16)14(7-8-19-10-14)15-11-5-4-6-12(9-11)17-2/h4-6,9,15H,3,7-8,10H2,1-2H3.
What are the key properties of ethyl 3-(3-methoxyanilino)thiolane-3-carboxylate?
ethyl 3-(3-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-(3-methoxyanilino)thiolane-3-carboxylate is sourced from PubChem (CID 54890596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).