(5-ethylthiophen-2-yl)methyl 3-amino-5-ethoxybenzoate

C16H19NO3S — CID 81095015

IUPAC(5-ethylthiophen-2-yl)methyl 3-amino-5-ethoxybenzoate
SMILESCCOc1cc(N)cc(C(=O)OCc2ccc(CC)s2)c1
InChIInChI=1S/C16H19NO3S/c1-3-14-5-6-15(21-14)10-20-16(18)11-7-12(17)9-13(8-11)19-4-2/h5-9H,3-4,10,17H2,1-2H3
InChIKeyVYMCBVZBDLAONQ-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.65
Rot. Bonds6

About (5-ethylthiophen-2-yl)methyl 3-amino-5-ethoxybenzoate

(5-ethylthiophen-2-yl)methyl 3-amino-5-ethoxybenzoate (PubChem CID 81095015) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is (5-ethylthiophen-2-yl)methyl 3-amino-5-ethoxybenzoate.

Molecular Properties

Compound Name(5-ethylthiophen-2-yl)methyl 3-amino-5-ethoxybenzoate
PubChem CID81095015
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name(5-ethylthiophen-2-yl)methyl 3-amino-5-ethoxybenzoate
SMILESCCOc1cc(N)cc(C(=O)OCc2ccc(CC)s2)c1
InChIInChI=1S/C16H19NO3S/c1-3-14-5-6-15(21-14)10-20-16(18)11-7-12(17)9-13(8-11)19-4-2/h5-9H,3-4,10,17H2,1-2H3
InChIKeyVYMCBVZBDLAONQ-UHFFFAOYSA-N
XLogP3.65
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.65
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 3-amino-5-ethoxybenzoate
CID 58424919
methyl 3-amino-5-ethoxybenzoate
CID 45089063
2-(3-amino-5-ethoxybenzoyl)oxyacetic acid
CID 81091355
(2-fluorophenyl)methyl 3-amino-5-ethoxybenzoate
CID 81094701
(2-ethoxy-2-oxoethyl) 3-amino-5-ethoxybenzoate
CID 81092527
(5-ethylthiophen-2-yl)methyl 2-amino-6-ethoxybenzoate
CID 81394527
2-hydroxypropyl 3-amino-5-ethoxybenzoate
CID 81092070
tert-butyl 3-amino-5-ethoxybenzoate
CID 81091966
(5-ethylthiophen-2-yl)methyl 2,4-diaminobenzoate
CID 61322167
3-methylbutyl 3-amino-5-ethoxybenzoate
CID 81091232
2-cyclopropylethyl 3-amino-5-ethoxybenzoate
CID 81092437
3-(dimethylamino)propyl 3-amino-5-ethoxybenzoate
CID 114526455

Frequently Asked Questions

What is the IUPAC name of (5-ethylthiophen-2-yl)methyl 3-amino-5-ethoxybenzoate?
The IUPAC name of (5-ethylthiophen-2-yl)methyl 3-amino-5-ethoxybenzoate (CID 81095015) is (5-ethylthiophen-2-yl)methyl 3-amino-5-ethoxybenzoate.
What is the SMILES notation for (5-ethylthiophen-2-yl)methyl 3-amino-5-ethoxybenzoate?
The canonical SMILES for (5-ethylthiophen-2-yl)methyl 3-amino-5-ethoxybenzoate is CCOc1cc(N)cc(C(=O)OCc2ccc(CC)s2)c1.
What is the InChIKey of (5-ethylthiophen-2-yl)methyl 3-amino-5-ethoxybenzoate?
The InChIKey is VYMCBVZBDLAONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-3-14-5-6-15(21-14)10-20-16(18)11-7-12(17)9-13(8-11)19-4-2/h5-9H,3-4,10,17H2,1-2H3.
What are the key properties of (5-ethylthiophen-2-yl)methyl 3-amino-5-ethoxybenzoate?
(5-ethylthiophen-2-yl)methyl 3-amino-5-ethoxybenzoate has a molecular weight of 305.40 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethylthiophen-2-yl)methyl 3-amino-5-ethoxybenzoate is sourced from PubChem (CID 81095015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).