ethyl 5-[(1-amino-2-chloroethylidene)amino]-3-methyl-1-benzothiophene-2-carboxylate

C14H15ClN2O2S — CID 169367370

IUPACethyl 5-[(1-amino-2-chloroethylidene)amino]-3-methyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccc(/N=C(/N)CCl)cc2c1C
InChIInChI=1S/C14H15ClN2O2S/c1-3-19-14(18)13-8(2)10-6-9(17-12(16)7-15)4-5-11(10)20-13/h4-6H,3,7H2,1-2H3,(H2,16,17)
InChIKeyCBZYPRZKEVMXNW-UHFFFAOYSA-N
MW310.81 g/mol
LogP3.61
Rot. Bonds4

About ethyl 5-[(1-amino-2-chloroethylidene)amino]-3-methyl-1-benzothiophene-2-carboxylate

ethyl 5-[(1-amino-2-chloroethylidene)amino]-3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 169367370) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is ethyl 5-[(1-amino-2-chloroethylidene)amino]-3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(1-amino-2-chloroethylidene)amino]-3-methyl-1-benzothiophene-2-carboxylate
PubChem CID169367370
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC Nameethyl 5-[(1-amino-2-chloroethylidene)amino]-3-methyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccc(/N=C(/N)CCl)cc2c1C
InChIInChI=1S/C14H15ClN2O2S/c1-3-19-14(18)13-8(2)10-6-9(17-12(16)7-15)4-5-11(10)20-13/h4-6H,3,7H2,1-2H3,(H2,16,17)
InChIKeyCBZYPRZKEVMXNW-UHFFFAOYSA-N
XLogP3.61
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1-amino-2-chloroethylidene)amino]-3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 5-[(1-amino-2-chloroethylidene)amino]-3-methyl-1-benzothiophene-2-carboxylate (CID 169367370) is ethyl 5-[(1-amino-2-chloroethylidene)amino]-3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[(1-amino-2-chloroethylidene)amino]-3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[(1-amino-2-chloroethylidene)amino]-3-methyl-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2ccc(/N=C(/N)CCl)cc2c1C.
What is the InChIKey of ethyl 5-[(1-amino-2-chloroethylidene)amino]-3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is CBZYPRZKEVMXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S/c1-3-19-14(18)13-8(2)10-6-9(17-12(16)7-15)4-5-11(10)20-13/h4-6H,3,7H2,1-2H3,(H2,16,17).
What are the key properties of ethyl 5-[(1-amino-2-chloroethylidene)amino]-3-methyl-1-benzothiophene-2-carboxylate?
ethyl 5-[(1-amino-2-chloroethylidene)amino]-3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 310.81 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1-amino-2-chloroethylidene)amino]-3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 169367370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).