ethyl 4-amino-2-fluorobenzoate;ethyl 4-amino-5-iodo-2-methylsulfanylbenzoate;ethyl 4-amino-2-methylsulfanylbenzoate

C29H35FIN3O6S2 — CID 159041739

IUPACethyl 4-amino-2-fluorobenzoate;ethyl 4-amino-5-iodo-2-methylsulfanylbenzoate;ethyl 4-amino-2-methylsulfanylbenzoate
SMILESCCOC(=O)c1cc(I)c(N)cc1SC.CCOC(=O)c1ccc(N)cc1F.CCOC(=O)c1ccc(N)cc1SC
InChIInChI=1S/C10H12INO2S.C10H13NO2S.C9H10FNO2/c1-3-14-10(13)6-4-7(11)8(12)5-9(6)15-2;1-3-13-10(12)8-5-4-7(11)6-9(8)14-2;1-2-13-9(12)7-4-3-6(11)5-8(7)10/h4-5H,3,12H2,1-2H3;4-6H,3,11H2,1-2H3;3-5H,2,11H2,1H3
InChIKeyJWDJOOSFIGCVTG-UHFFFAOYSA-N
MW731.65 g/mol
LogP6.52
Rot. Bonds8

About ethyl 4-amino-2-fluorobenzoate;ethyl 4-amino-5-iodo-2-methylsulfanylbenzoate;ethyl 4-amino-2-methylsulfanylbenzoate

ethyl 4-amino-2-fluorobenzoate;ethyl 4-amino-5-iodo-2-methylsulfanylbenzoate;ethyl 4-amino-2-methylsulfanylbenzoate (PubChem CID 159041739) has the molecular formula C29H35FIN3O6S2 and a molecular weight of 731.65 g/mol. Its IUPAC name is ethyl 4-amino-2-fluorobenzoate;ethyl 4-amino-5-iodo-2-methylsulfanylbenzoate;ethyl 4-amino-2-methylsulfanylbenzoate.

Molecular Properties

Compound Nameethyl 4-amino-2-fluorobenzoate;ethyl 4-amino-5-iodo-2-methylsulfanylbenzoate;ethyl 4-amino-2-methylsulfanylbenzoate
PubChem CID159041739
Molecular FormulaC29H35FIN3O6S2
Molecular Weight731.65 g/mol
Exact Mass731.10
IUPAC Nameethyl 4-amino-2-fluorobenzoate;ethyl 4-amino-5-iodo-2-methylsulfanylbenzoate;ethyl 4-amino-2-methylsulfanylbenzoate
SMILESCCOC(=O)c1cc(I)c(N)cc1SC.CCOC(=O)c1ccc(N)cc1F.CCOC(=O)c1ccc(N)cc1SC
InChIInChI=1S/C10H12INO2S.C10H13NO2S.C9H10FNO2/c1-3-14-10(13)6-4-7(11)8(12)5-9(6)15-2;1-3-13-10(12)8-5-4-7(11)6-9(8)14-2;1-2-13-9(12)7-4-3-6(11)5-8(7)10/h4-5H,3,12H2,1-2H3;4-6H,3,11H2,1-2H3;3-5H,2,11H2,1H3
InChIKeyJWDJOOSFIGCVTG-UHFFFAOYSA-N
XLogP6.52
TPSA156.96 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500731.65
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze ethyl 4-amino-2-fluorobenzoate;ethyl 4-amino-5-iodo-2-methylsulfanylbenzoate;ethyl 4-amino-2-methylsulfanylbenzoate with MolForge

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Related Compounds

sodium;ethyl 4-amino-2-fluorobenzoate;ethyl 4-amino-5-iodo-2-methylsulfanylbenzoate;ethyl 4-amino-2-methylsulfanylbenzoate;methane;methanethiolate
CID 157470138
ethyl 2-fluoro-4-(4-iodophenyl)sulfanylbenzoate
CID 91878069
ethyl 4-[bis(methylsulfonyl)amino]-5-iodo-2-methylsulfanylbenzoate
CID 131732709
nonyl 4-amino-2-fluorobenzoate
CID 63450769
2-propoxyethyl 4-amino-2-fluorobenzoate
CID 55231855
3-ethylsulfanylpropyl 4-amino-2-fluorobenzoate
CID 113337903
ethyl 4-[(1S)-1-aminoethyl]-2-fluorobenzoate
CID 139415474
2-(4-amino-2-fluorobenzoyl)oxybutanoic acid
CID 64661191
ethyl 2-acetyl-4-aminobenzoate
CID 70477143
3-fluoropropyl 4-amino-2-fluorobenzoate
CID 81113664
2-(4-amino-2-fluorobenzoyl)oxypentanoic acid
CID 83048771
4-(4-ethoxycarbonyl-3-fluorophenyl)sulfanylbenzoic acid
CID 91878772

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-fluorobenzoate;ethyl 4-amino-5-iodo-2-methylsulfanylbenzoate;ethyl 4-amino-2-methylsulfanylbenzoate?
The IUPAC name of ethyl 4-amino-2-fluorobenzoate;ethyl 4-amino-5-iodo-2-methylsulfanylbenzoate;ethyl 4-amino-2-methylsulfanylbenzoate (CID 159041739) is ethyl 4-amino-2-fluorobenzoate;ethyl 4-amino-5-iodo-2-methylsulfanylbenzoate;ethyl 4-amino-2-methylsulfanylbenzoate.
What is the SMILES notation for ethyl 4-amino-2-fluorobenzoate;ethyl 4-amino-5-iodo-2-methylsulfanylbenzoate;ethyl 4-amino-2-methylsulfanylbenzoate?
The canonical SMILES for ethyl 4-amino-2-fluorobenzoate;ethyl 4-amino-5-iodo-2-methylsulfanylbenzoate;ethyl 4-amino-2-methylsulfanylbenzoate is CCOC(=O)c1cc(I)c(N)cc1SC.CCOC(=O)c1ccc(N)cc1F.CCOC(=O)c1ccc(N)cc1SC.
What is the InChIKey of ethyl 4-amino-2-fluorobenzoate;ethyl 4-amino-5-iodo-2-methylsulfanylbenzoate;ethyl 4-amino-2-methylsulfanylbenzoate?
The InChIKey is JWDJOOSFIGCVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12INO2S.C10H13NO2S.C9H10FNO2/c1-3-14-10(13)6-4-7(11)8(12)5-9(6)15-2;1-3-13-10(12)8-5-4-7(11)6-9(8)14-2;1-2-13-9(12)7-4-3-6(11)5-8(7)10/h4-5H,3,12H2,1-2H3;4-6H,3,11H2,1-2H3;3-5H,2,11H2,1H3.
What are the key properties of ethyl 4-amino-2-fluorobenzoate;ethyl 4-amino-5-iodo-2-methylsulfanylbenzoate;ethyl 4-amino-2-methylsulfanylbenzoate?
ethyl 4-amino-2-fluorobenzoate;ethyl 4-amino-5-iodo-2-methylsulfanylbenzoate;ethyl 4-amino-2-methylsulfanylbenzoate has a molecular weight of 731.65 g/mol, XLogP of 6.52, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-fluorobenzoate;ethyl 4-amino-5-iodo-2-methylsulfanylbenzoate;ethyl 4-amino-2-methylsulfanylbenzoate is sourced from PubChem (CID 159041739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).