ethyl 2-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoate

C16H18N2O2S — CID 102925455

IUPACethyl 2-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoate
SMILESCCOC(=O)c1cc(Sc2cc(C)cc(C)n2)ccc1N
InChIInChI=1S/C16H18N2O2S/c1-4-20-16(19)13-9-12(5-6-14(13)17)21-15-8-10(2)7-11(3)18-15/h5-9H,4,17H2,1-3H3
InChIKeyZOZNVRFCZBXAKE-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.61
Rot. Bonds4

About ethyl 2-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoate

ethyl 2-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoate (PubChem CID 102925455) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is ethyl 2-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoate.

Molecular Properties

Compound Nameethyl 2-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoate
PubChem CID102925455
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Nameethyl 2-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoate
SMILESCCOC(=O)c1cc(Sc2cc(C)cc(C)n2)ccc1N
InChIInChI=1S/C16H18N2O2S/c1-4-20-16(19)13-9-12(5-6-14(13)17)21-15-8-10(2)7-11(3)18-15/h5-9H,4,17H2,1-3H3
InChIKeyZOZNVRFCZBXAKE-UHFFFAOYSA-N
XLogP3.61
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-5-(3,4-difluorophenyl)sulfanylbenzoate
CID 63423696
ethyl 2-amino-5-pyrazin-2-ylsulfanylbenzoate
CID 63424120
ethyl 3-amino-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoate
CID 102925477
2-amino-5-(4,6-dimethylpyrimidin-2-yl)sulfanylbenzoic acid
CID 62303956
diethyl 4-(4-bromophenyl)sulfanylbenzene-1,2-dicarboxylate
CID 91877564
4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid
CID 102924507
ethyl 2-amino-5-cyclopentylsulfanylbenzoate
CID 63115514
ethyl 2-amino-5-(4-methylphenoxy)benzoate
CID 63423730
ethyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate
CID 91877185
2-amino-5-(4-ethylphenyl)sulfanylbenzoic acid
CID 91880175
ethyl 2-amino-5-(ethoxymethyl)benzoate
CID 79071040
ethyl 2-bromo-4-(4-bromophenyl)sulfanylbenzoate
CID 91877556

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoate?
The IUPAC name of ethyl 2-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoate (CID 102925455) is ethyl 2-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoate.
What is the SMILES notation for ethyl 2-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoate?
The canonical SMILES for ethyl 2-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoate is CCOC(=O)c1cc(Sc2cc(C)cc(C)n2)ccc1N.
What is the InChIKey of ethyl 2-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoate?
The InChIKey is ZOZNVRFCZBXAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-4-20-16(19)13-9-12(5-6-14(13)17)21-15-8-10(2)7-11(3)18-15/h5-9H,4,17H2,1-3H3.
What are the key properties of ethyl 2-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoate?
ethyl 2-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoate has a molecular weight of 302.40 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoate is sourced from PubChem (CID 102925455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).