ethyl 3-amino-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoate

C16H18N2O2S — CID 102925477

IUPACethyl 3-amino-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoate
SMILESCCOC(=O)c1ccc(Sc2cc(C)cc(C)n2)c(N)c1
InChIInChI=1S/C16H18N2O2S/c1-4-20-16(19)12-5-6-14(13(17)9-12)21-15-8-10(2)7-11(3)18-15/h5-9H,4,17H2,1-3H3
InChIKeyFAJWLSMIICGNJQ-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.61
Rot. Bonds4

About ethyl 3-amino-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoate

ethyl 3-amino-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoate (PubChem CID 102925477) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is ethyl 3-amino-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoate
PubChem CID102925477
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Nameethyl 3-amino-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoate
SMILESCCOC(=O)c1ccc(Sc2cc(C)cc(C)n2)c(N)c1
InChIInChI=1S/C16H18N2O2S/c1-4-20-16(19)12-5-6-14(13(17)9-12)21-15-8-10(2)7-11(3)18-15/h5-9H,4,17H2,1-3H3
InChIKeyFAJWLSMIICGNJQ-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-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoate
CID 102925455
ethyl 3-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzoate
CID 106924173
ethyl 3-amino-4-(4-iodophenyl)sulfanylbenzoate
CID 91878089
ethyl 3-amino-4-(1,3-thiazol-2-ylsulfanyl)benzoate
CID 61305432
ethyl 4-amino-3-pyridin-2-ylsulfanylbenzoate
CID 82795766
ethyl 4-amino-3-pyrimidin-2-ylsulfanylbenzoate
CID 82795923
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
ethyl 3-amino-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoate
CID 116687422
ethyl 3-amino-4-(3,5-dimethylphenoxy)benzoate
CID 63423547
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethyl 3-amino-4-(2,2-difluoroethoxy)benzoate
CID 82006549
ethyl 4-amino-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzoate
CID 106924165

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoate?
The IUPAC name of ethyl 3-amino-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoate (CID 102925477) is ethyl 3-amino-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoate.
What is the SMILES notation for ethyl 3-amino-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoate?
The canonical SMILES for ethyl 3-amino-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoate is CCOC(=O)c1ccc(Sc2cc(C)cc(C)n2)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoate?
The InChIKey is FAJWLSMIICGNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-4-20-16(19)12-5-6-14(13(17)9-12)21-15-8-10(2)7-11(3)18-15/h5-9H,4,17H2,1-3H3.
What are the key properties of ethyl 3-amino-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoate?
ethyl 3-amino-4-[(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 3-amino-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoate is sourced from PubChem (CID 102925477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).