ethyl 3-amino-4-(4-iodophenyl)sulfanylbenzoate

C15H14INO2S — CID 91878089

IUPACethyl 3-amino-4-(4-iodophenyl)sulfanylbenzoate
SMILESCCOC(=O)c1ccc(Sc2ccc(I)cc2)c(N)c1
InChIInChI=1S/C15H14INO2S/c1-2-19-15(18)10-3-8-14(13(17)9-10)20-12-6-4-11(16)5-7-12/h3-9H,2,17H2,1H3
InChIKeyQXTCSPASJPETHJ-UHFFFAOYSA-N
MW399.25 g/mol
LogP4.20
Rot. Bonds4

About ethyl 3-amino-4-(4-iodophenyl)sulfanylbenzoate

ethyl 3-amino-4-(4-iodophenyl)sulfanylbenzoate (PubChem CID 91878089) has the molecular formula C15H14INO2S and a molecular weight of 399.25 g/mol. Its IUPAC name is ethyl 3-amino-4-(4-iodophenyl)sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-(4-iodophenyl)sulfanylbenzoate
PubChem CID91878089
Molecular FormulaC15H14INO2S
Molecular Weight399.25 g/mol
Exact Mass398.98
IUPAC Nameethyl 3-amino-4-(4-iodophenyl)sulfanylbenzoate
SMILESCCOC(=O)c1ccc(Sc2ccc(I)cc2)c(N)c1
InChIInChI=1S/C15H14INO2S/c1-2-19-15(18)10-3-8-14(13(17)9-10)20-12-6-4-11(16)5-7-12/h3-9H,2,17H2,1H3
InChIKeyQXTCSPASJPETHJ-UHFFFAOYSA-N
XLogP4.20
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.25
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-fluoro-4-(4-iodophenyl)sulfanylbenzoate
CID 91878084
ethyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate
CID 91878083
5-ethyl-2-(4-iodophenyl)sulfanylaniline
CID 91878146
2-[4-(4-ethoxycarbonyl-2-iodophenyl)sulfanylphenyl]acetic acid
CID 91879277
ethyl 3-amino-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoate
CID 102925477
ethyl 3-amino-4-(1,3-thiazol-2-ylsulfanyl)benzoate
CID 61305432
ethyl 3-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzoate
CID 106924173
ethyl 3-amino-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoate
CID 116687422
ethyl 6-iodonaphthalene-2-carboxylate
CID 58151998
3-amino-4-(4-iodophenyl)sulfanylphenol
CID 91879548
ethyl 4-(3-hydroxy-4-iodophenyl)sulfanylbenzoate
CID 91878121
ethyl 4-(4-bromophenyl)sulfanyl-3-(trifluoromethyl)benzoate
CID 91877580

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-(4-iodophenyl)sulfanylbenzoate?
The IUPAC name of ethyl 3-amino-4-(4-iodophenyl)sulfanylbenzoate (CID 91878089) is ethyl 3-amino-4-(4-iodophenyl)sulfanylbenzoate.
What is the SMILES notation for ethyl 3-amino-4-(4-iodophenyl)sulfanylbenzoate?
The canonical SMILES for ethyl 3-amino-4-(4-iodophenyl)sulfanylbenzoate is CCOC(=O)c1ccc(Sc2ccc(I)cc2)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-(4-iodophenyl)sulfanylbenzoate?
The InChIKey is QXTCSPASJPETHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14INO2S/c1-2-19-15(18)10-3-8-14(13(17)9-10)20-12-6-4-11(16)5-7-12/h3-9H,2,17H2,1H3.
What are the key properties of ethyl 3-amino-4-(4-iodophenyl)sulfanylbenzoate?
ethyl 3-amino-4-(4-iodophenyl)sulfanylbenzoate has a molecular weight of 399.25 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-(4-iodophenyl)sulfanylbenzoate is sourced from PubChem (CID 91878089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).