ethyl 6-acetyl-2-[(4-butoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C23H28N2O5S — CID 4099786

IUPACethyl 6-acetyl-2-[(4-butoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCCCOc1ccc(C(=O)Nc2sc3c(c2C(=O)OCC)CCN(C(C)=O)C3)cc1
InChIInChI=1S/C23H28N2O5S/c1-4-6-13-30-17-9-7-16(8-10-17)21(27)24-22-20(23(28)29-5-2)18-11-12-25(15(3)26)14-19(18)31-22/h7-10H,4-6,11-14H2,1-3H3,(H,24,27)
InChIKeyKFVNMYKICIBNHK-UHFFFAOYSA-N
MW444.55 g/mol
LogP4.26
Rot. Bonds8

About ethyl 6-acetyl-2-[(4-butoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

ethyl 6-acetyl-2-[(4-butoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 4099786) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is ethyl 6-acetyl-2-[(4-butoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-acetyl-2-[(4-butoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID4099786
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Nameethyl 6-acetyl-2-[(4-butoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCCCOc1ccc(C(=O)Nc2sc3c(c2C(=O)OCC)CCN(C(C)=O)C3)cc1
InChIInChI=1S/C23H28N2O5S/c1-4-6-13-30-17-9-7-16(8-10-17)21(27)24-22-20(23(28)29-5-2)18-11-12-25(15(3)26)14-19(18)31-22/h7-10H,4-6,11-14H2,1-3H3,(H,24,27)
InChIKeyKFVNMYKICIBNHK-UHFFFAOYSA-N
XLogP4.26
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 6-acetyl-2-[(4-butoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate with MolForge

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Related Compounds

diethyl 2-[(4-ethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4609280
ethyl 6-benzyl-2-[(4-pentoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4132520
ethyl 6-acetyl-2-[(3,5-dimethylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950200
ethyl 6-acetyl-2-(1,3-benzothiazole-6-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4568036
ethyl 2-[(4-butoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7135910
ethyl 2-[(4-ethoxybenzoyl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44973287
ethyl 2-[(4-butoxybenzoyl)amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 4615366
diethyl 2-[(4-chlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 5115016
ethyl 6-acetyl-2-(1,3-benzodioxole-5-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 40959584
ethyl 6-acetyl-2-[(2-phenoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 5111079
ethyl 6-acetyl-2-[(2-chlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4667439
ethyl 6-acetyl-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4121600

Frequently Asked Questions

What is the IUPAC name of ethyl 6-acetyl-2-[(4-butoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-acetyl-2-[(4-butoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 4099786) is ethyl 6-acetyl-2-[(4-butoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-acetyl-2-[(4-butoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-acetyl-2-[(4-butoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCCCOc1ccc(C(=O)Nc2sc3c(c2C(=O)OCC)CCN(C(C)=O)C3)cc1.
What is the InChIKey of ethyl 6-acetyl-2-[(4-butoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is KFVNMYKICIBNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-4-6-13-30-17-9-7-16(8-10-17)21(27)24-22-20(23(28)29-5-2)18-11-12-25(15(3)26)14-19(18)31-22/h7-10H,4-6,11-14H2,1-3H3,(H,24,27).
What are the key properties of ethyl 6-acetyl-2-[(4-butoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
ethyl 6-acetyl-2-[(4-butoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 444.55 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-acetyl-2-[(4-butoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 4099786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).