ethyl 3-amino-5-(3-chloro-4-methylphenyl)-4-ethylthiophene-2-carboxylate

C16H18ClNO2S — CID 63398955

IUPACethyl 3-amino-5-(3-chloro-4-methylphenyl)-4-ethylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(C)c(Cl)c2)c(CC)c1N
InChIInChI=1S/C16H18ClNO2S/c1-4-11-13(18)15(16(19)20-5-2)21-14(11)10-7-6-9(3)12(17)8-10/h6-8H,4-5,18H2,1-3H3
InChIKeyADKPCCVLNNMSQY-UHFFFAOYSA-N
MW323.85 g/mol
LogP4.70
Rot. Bonds4

About ethyl 3-amino-5-(3-chloro-4-methylphenyl)-4-ethylthiophene-2-carboxylate

ethyl 3-amino-5-(3-chloro-4-methylphenyl)-4-ethylthiophene-2-carboxylate (PubChem CID 63398955) has the molecular formula C16H18ClNO2S and a molecular weight of 323.85 g/mol. Its IUPAC name is ethyl 3-amino-5-(3-chloro-4-methylphenyl)-4-ethylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-(3-chloro-4-methylphenyl)-4-ethylthiophene-2-carboxylate
PubChem CID63398955
Molecular FormulaC16H18ClNO2S
Molecular Weight323.85 g/mol
Exact Mass323.07
IUPAC Nameethyl 3-amino-5-(3-chloro-4-methylphenyl)-4-ethylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(C)c(Cl)c2)c(CC)c1N
InChIInChI=1S/C16H18ClNO2S/c1-4-11-13(18)15(16(19)20-5-2)21-14(11)10-7-6-9(3)12(17)8-10/h6-8H,4-5,18H2,1-3H3
InChIKeyADKPCCVLNNMSQY-UHFFFAOYSA-N
XLogP4.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 3-amino-5-(4-chlorophenyl)thiophene-2-carboxylate
CID 2777492
Methyl 2-amino-4-(2-chlorophenyl)thiophene-3-carboxylate
CID 874721
Ethyl 2-amino-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 616598
Ethyl 2-amino-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate
CID 711209
Ethyl 2-amino-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate
CID 903832
Ethyl 3-amino-5-(4-methylphenyl)thiophene-2-carboxylate
CID 4715204
Methyl 2-amino-4-(4-chlorophenyl)-3-thiophenecarboxylate
CID 760871
Ethyl 2-amino-4-(2-chlorophenyl)thiophene-3-carboxylate
CID 1990440
Ethyl 3-amino-5-phenylthiophene-2-carboxylate
CID 838333
Ethyl 3-amino-4-chloro-1-benzothiophene-2-carboxylate
CID 729276
Ethyl 3-amino-5-(4-chlorophenyl)thiophene-2-carboxylate
CID 2118786
Methyl 2-amino-4-(4-chlorophenyl)-5-methyl-3-thiophenecarboxylate
CID 874681

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-(3-chloro-4-methylphenyl)-4-ethylthiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-5-(3-chloro-4-methylphenyl)-4-ethylthiophene-2-carboxylate (CID 63398955) is ethyl 3-amino-5-(3-chloro-4-methylphenyl)-4-ethylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-(3-chloro-4-methylphenyl)-4-ethylthiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-5-(3-chloro-4-methylphenyl)-4-ethylthiophene-2-carboxylate is CCOC(=O)c1sc(-c2ccc(C)c(Cl)c2)c(CC)c1N.
What is the InChIKey of ethyl 3-amino-5-(3-chloro-4-methylphenyl)-4-ethylthiophene-2-carboxylate?
The InChIKey is ADKPCCVLNNMSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2S/c1-4-11-13(18)15(16(19)20-5-2)21-14(11)10-7-6-9(3)12(17)8-10/h6-8H,4-5,18H2,1-3H3.
What are the key properties of ethyl 3-amino-5-(3-chloro-4-methylphenyl)-4-ethylthiophene-2-carboxylate?
ethyl 3-amino-5-(3-chloro-4-methylphenyl)-4-ethylthiophene-2-carboxylate has a molecular weight of 323.85 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-(3-chloro-4-methylphenyl)-4-ethylthiophene-2-carboxylate is sourced from PubChem (CID 63398955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).