Ethyl 3-(3-pyridylamino)benzothiophene-2-carboxylate

C16H14N2O2S — CID 11426507

IUPACethyl 3-(pyridin-3-ylamino)-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)C1=C(C2=CC=CC=C2S1)NC3=CN=CC=C3
InChIInChI=1S/C16H14N2O2S/c1-2-20-16(19)15-14(18-11-6-5-9-17-10-11)12-7-3-4-8-13(12)21-15/h3-10,18H,2H2,1H3
InChIKeyKVYKXZVRSXHFBC-UHFFFAOYSA-N
MW298.40 g/mol
LogP4.50
Rot. Bonds5

About Ethyl 3-(3-pyridylamino)benzothiophene-2-carboxylate

Ethyl 3-(3-pyridylamino)benzothiophene-2-carboxylate (PubChem CID 11426507) has the molecular formula C16H14N2O2S and a molecular weight of 298.40 g/mol. Its IUPAC name is ethyl 3-(pyridin-3-ylamino)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound NameEthyl 3-(3-pyridylamino)benzothiophene-2-carboxylate
PubChem CID11426507
Molecular FormulaC16H14N2O2S
Molecular Weight298.40 g/mol
Exact Mass298.08
IUPAC Nameethyl 3-(pyridin-3-ylamino)-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)C1=C(C2=CC=CC=C2S1)NC3=CN=CC=C3
InChIInChI=1S/C16H14N2O2S/c1-2-20-16(19)15-14(18-11-6-5-9-17-10-11)12-7-3-4-8-13(12)21-15/h3-10,18H,2H2,1H3
InChIKeyKVYKXZVRSXHFBC-UHFFFAOYSA-N
XLogP4.50
TPSA79.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity366

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 3-aminothieno[2,3-c]pyridine-2-carboxylate
CID 2764765
Ethyl 3-aminothieno[2,3-b]pyridine-2-carboxylate
CID 738459
Ethyl 3-amino-6-(pyridin-3-yl)thieno[2,3-b]pyridine-2-carboxylate
CID 753891
methyl 3-{2-[2-(4-fluoroanilino)-2-oxoacetyl]-1H-pyrrol-1-yl}-1-benzothiophene-2-carboxylate
CID 3845873
(E)-ethyl 3-(1-(hydroxyimino)-2,3-dihydro-1H-inden-5-ylamino)thieno[2,3-c]pyridine-2-carboxylate
CID 53324483
Methyl 3-aminothieno(2,3-b)pyridine-2-carboxylate
CID 2820896
Methyl 3-(3-pyridin-2-ylsulfanylpropanoylamino)thieno[2,3-b]pyridine-2-carboxylate
CID 25261815
Methyl 3-amino-6-(5-thiophen-2-ylthiophen-2-yl)thieno[3,2-b]pyridine-2-carboxylate
CID 50908123
Methyl 3-(2-(isoquinolin-5-yl)acetamido)thiophene-2-carboxylate
CID 52949817
Methyl 3-(2-(4-(pyridin-4-yl)phenyl)acetamido)thiophene-2-carboxylate
CID 52950113
Methyl 3-amino-6-quinolin-3-ylthieno[3,2-b]pyridine-2-carboxylate
CID 50908356
Methyl 3-amino-6-[2-(4-aminophenyl)ethynyl]thieno[3,2-b]pyridine-2-carboxylate
CID 50994347

Frequently Asked Questions

What is the IUPAC name of Ethyl 3-(3-pyridylamino)benzothiophene-2-carboxylate?
The IUPAC name of Ethyl 3-(3-pyridylamino)benzothiophene-2-carboxylate (CID 11426507) is ethyl 3-(pyridin-3-ylamino)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for Ethyl 3-(3-pyridylamino)benzothiophene-2-carboxylate?
The canonical SMILES for Ethyl 3-(3-pyridylamino)benzothiophene-2-carboxylate is CCOC(=O)C1=C(C2=CC=CC=C2S1)NC3=CN=CC=C3.
What is the InChIKey of Ethyl 3-(3-pyridylamino)benzothiophene-2-carboxylate?
The InChIKey is KVYKXZVRSXHFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-2-20-16(19)15-14(18-11-6-5-9-17-10-11)12-7-3-4-8-13(12)21-15/h3-10,18H,2H2,1H3.
What are the key properties of Ethyl 3-(3-pyridylamino)benzothiophene-2-carboxylate?
Ethyl 3-(3-pyridylamino)benzothiophene-2-carboxylate has a molecular weight of 298.40 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 3-(3-pyridylamino)benzothiophene-2-carboxylate is sourced from PubChem (CID 11426507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).