ethyl 7-(3-methylbutyl)-6-oxo-3-phenylthieno[2,3-b]pyridine-2-carboxylate

C21H23NO3S — CID 21084053

IUPACethyl 7-(3-methylbutyl)-6-oxo-3-phenylthieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2c(ccc(=O)n2CCC(C)C)c1-c1ccccc1
InChIInChI=1S/C21H23NO3S/c1-4-25-21(24)19-18(15-8-6-5-7-9-15)16-10-11-17(23)22(20(16)26-19)13-12-14(2)3/h5-11,14H,4,12-13H2,1-3H3
InChIKeyCJCKNNJQTFQARO-UHFFFAOYSA-N
MW369.49 g/mol
LogP4.95
Rot. Bonds6

About ethyl 7-(3-methylbutyl)-6-oxo-3-phenylthieno[2,3-b]pyridine-2-carboxylate

ethyl 7-(3-methylbutyl)-6-oxo-3-phenylthieno[2,3-b]pyridine-2-carboxylate (PubChem CID 21084053) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is ethyl 7-(3-methylbutyl)-6-oxo-3-phenylthieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-(3-methylbutyl)-6-oxo-3-phenylthieno[2,3-b]pyridine-2-carboxylate
PubChem CID21084053
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Nameethyl 7-(3-methylbutyl)-6-oxo-3-phenylthieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2c(ccc(=O)n2CCC(C)C)c1-c1ccccc1
InChIInChI=1S/C21H23NO3S/c1-4-25-21(24)19-18(15-8-6-5-7-9-15)16-10-11-17(23)22(20(16)26-19)13-12-14(2)3/h5-11,14H,4,12-13H2,1-3H3
InChIKeyCJCKNNJQTFQARO-UHFFFAOYSA-N
XLogP4.95
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4,5,6,7-tetrahydro-2-((2-phenylacetyl)amino)benzo(b)thiophene-3-carboxylate
CID 40409
5-(Morpholin-4-yl)-4-phenylthiophene-2-carboxylic acid
CID 3237808
Ethyl 2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 722860
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-((1-oxo-3-phenyl-2-propenyl)amino)-,ethyl ester
CID 1098719
diethyl 2-[(phenylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate
CID 1047282
Methyl 4-cyano-5-(dimethylamino)-3-phenylthiophene-2-carboxylate
CID 2819871
Ethyl 2-[(2,2-dimethylpropanoyl)amino]-5-phenylthiophene-3-carboxylate
CID 729367
Methyl 2-acetamido-5-benzyl-4-methylthiophene-3-carboxylate
CID 746923
Ethyl 2-(3-methylbutanoylamino)-5-phenylthiophene-3-carboxylate
CID 805003
Ethyl 2-[(diphenylacetyl)amino]-5-methyl-3-thiophenecarboxylate
CID 1042282
Methyl 2-(benzoylamino)-5-benzyl-4-methyl-3-thiophenecarboxylate
CID 1050562
Ethyl 2-(3-phenylpropanamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 1098594

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(3-methylbutyl)-6-oxo-3-phenylthieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 7-(3-methylbutyl)-6-oxo-3-phenylthieno[2,3-b]pyridine-2-carboxylate (CID 21084053) is ethyl 7-(3-methylbutyl)-6-oxo-3-phenylthieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 7-(3-methylbutyl)-6-oxo-3-phenylthieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 7-(3-methylbutyl)-6-oxo-3-phenylthieno[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1sc2c(ccc(=O)n2CCC(C)C)c1-c1ccccc1.
What is the InChIKey of ethyl 7-(3-methylbutyl)-6-oxo-3-phenylthieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is CJCKNNJQTFQARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-4-25-21(24)19-18(15-8-6-5-7-9-15)16-10-11-17(23)22(20(16)26-19)13-12-14(2)3/h5-11,14H,4,12-13H2,1-3H3.
What are the key properties of ethyl 7-(3-methylbutyl)-6-oxo-3-phenylthieno[2,3-b]pyridine-2-carboxylate?
ethyl 7-(3-methylbutyl)-6-oxo-3-phenylthieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 369.49 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(3-methylbutyl)-6-oxo-3-phenylthieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 21084053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).