ethyl 5-amino-3-chloro-2-(thiophen-2-ylmethylamino)benzoate

C14H15ClN2O2S — CID 107193783

IUPACethyl 5-amino-3-chloro-2-(thiophen-2-ylmethylamino)benzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1NCc1cccs1
InChIInChI=1S/C14H15ClN2O2S/c1-2-19-14(18)11-6-9(16)7-12(15)13(11)17-8-10-4-3-5-20-10/h3-7,17H,2,8,16H2,1H3
InChIKeyPSZVGMBJSRNLAR-UHFFFAOYSA-N
MW310.81 g/mol
LogP3.77
Rot. Bonds5

About ethyl 5-amino-3-chloro-2-(thiophen-2-ylmethylamino)benzoate

ethyl 5-amino-3-chloro-2-(thiophen-2-ylmethylamino)benzoate (PubChem CID 107193783) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is ethyl 5-amino-3-chloro-2-(thiophen-2-ylmethylamino)benzoate.

Molecular Properties

Compound Nameethyl 5-amino-3-chloro-2-(thiophen-2-ylmethylamino)benzoate
PubChem CID107193783
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC Nameethyl 5-amino-3-chloro-2-(thiophen-2-ylmethylamino)benzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1NCc1cccs1
InChIInChI=1S/C14H15ClN2O2S/c1-2-19-14(18)11-6-9(16)7-12(15)13(11)17-8-10-4-3-5-20-10/h3-7,17H,2,8,16H2,1H3
InChIKeyPSZVGMBJSRNLAR-UHFFFAOYSA-N
XLogP3.77
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-amino-3-chloro-2-[(5-methylthiophen-2-yl)methylamino]benzoate
CID 107195585
ethyl 5-amino-3-chloro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoate
CID 106407271
ethyl 6-chloro-2-(thiophen-2-ylmethylamino)pyridine-3-carboxylate
CID 168991232
ethyl 5-amino-3-chloro-2-[(2-methoxy-2-methylpropyl)amino]benzoate
CID 107196669
ethyl 5-amino-3-chloro-2-(4,4,4-trifluorobutylamino)benzoate
CID 107196441
ethyl 5-amino-3-chloro-2-(3,3-dimethylbutan-2-ylamino)benzoate
CID 107196678
ethyl 5-amino-3-chloro-2-(2-iodoanilino)benzoate
CID 107193729
ethyl 5-amino-2-(3-bromoanilino)-3-chlorobenzoate
CID 107193208
2-chloro-1-N-(thiophen-2-ylmethyl)benzene-1,4-diamine
CID 43173657
methyl 5-amino-3-chloro-2-[(4-methylthiophen-3-yl)methylamino]benzoate
CID 107196329
ethyl 5-amino-2-[(4-amino-4-oxobutan-2-yl)amino]-3-chlorobenzoate
CID 107196790
ethyl 5-amino-3-chloro-2-(hexan-2-ylamino)benzoate
CID 107195614

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-chloro-2-(thiophen-2-ylmethylamino)benzoate?
The IUPAC name of ethyl 5-amino-3-chloro-2-(thiophen-2-ylmethylamino)benzoate (CID 107193783) is ethyl 5-amino-3-chloro-2-(thiophen-2-ylmethylamino)benzoate.
What is the SMILES notation for ethyl 5-amino-3-chloro-2-(thiophen-2-ylmethylamino)benzoate?
The canonical SMILES for ethyl 5-amino-3-chloro-2-(thiophen-2-ylmethylamino)benzoate is CCOC(=O)c1cc(N)cc(Cl)c1NCc1cccs1.
What is the InChIKey of ethyl 5-amino-3-chloro-2-(thiophen-2-ylmethylamino)benzoate?
The InChIKey is PSZVGMBJSRNLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S/c1-2-19-14(18)11-6-9(16)7-12(15)13(11)17-8-10-4-3-5-20-10/h3-7,17H,2,8,16H2,1H3.
What are the key properties of ethyl 5-amino-3-chloro-2-(thiophen-2-ylmethylamino)benzoate?
ethyl 5-amino-3-chloro-2-(thiophen-2-ylmethylamino)benzoate has a molecular weight of 310.81 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-chloro-2-(thiophen-2-ylmethylamino)benzoate is sourced from PubChem (CID 107193783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).