ethyl 3-bromo-4-(thian-3-ylamino)benzoate

C14H18BrNO2S — CID 55129779

IUPACethyl 3-bromo-4-(thian-3-ylamino)benzoate
SMILESCCOC(=O)c1ccc(NC2CCCSC2)c(Br)c1
InChIInChI=1S/C14H18BrNO2S/c1-2-18-14(17)10-5-6-13(12(15)8-10)16-11-4-3-7-19-9-11/h5-6,8,11,16H,2-4,7,9H2,1H3
InChIKeyAOCWNOUXFJLBNM-UHFFFAOYSA-N
MW344.27 g/mol
LogP3.93
Rot. Bonds4

About ethyl 3-bromo-4-(thian-3-ylamino)benzoate

ethyl 3-bromo-4-(thian-3-ylamino)benzoate (PubChem CID 55129779) has the molecular formula C14H18BrNO2S and a molecular weight of 344.27 g/mol. Its IUPAC name is ethyl 3-bromo-4-(thian-3-ylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-(thian-3-ylamino)benzoate
PubChem CID55129779
Molecular FormulaC14H18BrNO2S
Molecular Weight344.27 g/mol
Exact Mass343.02
IUPAC Nameethyl 3-bromo-4-(thian-3-ylamino)benzoate
SMILESCCOC(=O)c1ccc(NC2CCCSC2)c(Br)c1
InChIInChI=1S/C14H18BrNO2S/c1-2-18-14(17)10-5-6-13(12(15)8-10)16-11-4-3-7-19-9-11/h5-6,8,11,16H,2-4,7,9H2,1H3
InChIKeyAOCWNOUXFJLBNM-UHFFFAOYSA-N
XLogP3.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-bromo-4-(cyclopentylamino)benzoate
CID 43684306
ethyl 3-bromo-4-(cyclooctylamino)benzoate
CID 43684308
methyl 3-methyl-4-(thian-3-ylamino)benzoate
CID 62871262
ethyl 3-bromo-4-[(1-methylpyrrolidin-3-yl)amino]benzoate
CID 62976697
ethyl 3-bromo-4-(cyclopropylcarbamoylamino)benzoate
CID 62700620
ethyl 3-amino-4-(cyclopentylamino)benzoate;ethyl 3-amino-4-(cyclopropylamino)benzoate
CID 160671023
ethyl 3-bromo-4-(dicyclopropylmethylamino)benzoate
CID 43684353
ethyl 2-amino-5-(thiolan-3-ylamino)pyridine-4-carboxylate
CID 114195432
ethyl 4-(cyclopentylamino)-3-nitrobenzoate
CID 86240601
ethyl 3-bromo-4-[(3,5-dibromo-4-hydroxybenzoyl)amino]benzoate
CID 175065504
ethyl 4-[[2-(1-aminocyclobutyl)acetyl]amino]-3-bromobenzoate
CID 79843321
ethyl 3-bromo-4-[(1-methylpiperidin-4-yl)methylamino]benzoate
CID 62656162

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-(thian-3-ylamino)benzoate?
The IUPAC name of ethyl 3-bromo-4-(thian-3-ylamino)benzoate (CID 55129779) is ethyl 3-bromo-4-(thian-3-ylamino)benzoate.
What is the SMILES notation for ethyl 3-bromo-4-(thian-3-ylamino)benzoate?
The canonical SMILES for ethyl 3-bromo-4-(thian-3-ylamino)benzoate is CCOC(=O)c1ccc(NC2CCCSC2)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4-(thian-3-ylamino)benzoate?
The InChIKey is AOCWNOUXFJLBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2S/c1-2-18-14(17)10-5-6-13(12(15)8-10)16-11-4-3-7-19-9-11/h5-6,8,11,16H,2-4,7,9H2,1H3.
What are the key properties of ethyl 3-bromo-4-(thian-3-ylamino)benzoate?
ethyl 3-bromo-4-(thian-3-ylamino)benzoate has a molecular weight of 344.27 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-(thian-3-ylamino)benzoate is sourced from PubChem (CID 55129779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).