diethyl 2-[(2-chloro-4-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

C20H20ClFN2O5S — CID 43993383

IUPACdiethyl 2-[(2-chloro-4-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(F)cc2Cl)sc2c1CCN(C(=O)OCC)C2
InChIInChI=1S/C20H20ClFN2O5S/c1-3-28-19(26)16-13-7-8-24(20(27)29-4-2)10-15(13)30-18(16)23-17(25)12-6-5-11(22)9-14(12)21/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,23,25)
InChIKeyJFQNWADHTAMYTB-UHFFFAOYSA-N
MW454.91 g/mol
LogP4.48
Rot. Bonds5

About diethyl 2-[(2-chloro-4-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

diethyl 2-[(2-chloro-4-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 43993383) has the molecular formula C20H20ClFN2O5S and a molecular weight of 454.91 g/mol. Its IUPAC name is diethyl 2-[(2-chloro-4-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[(2-chloro-4-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
PubChem CID43993383
Molecular FormulaC20H20ClFN2O5S
Molecular Weight454.91 g/mol
Exact Mass454.08
IUPAC Namediethyl 2-[(2-chloro-4-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(F)cc2Cl)sc2c1CCN(C(=O)OCC)C2
InChIInChI=1S/C20H20ClFN2O5S/c1-3-28-19(26)16-13-7-8-24(20(27)29-4-2)10-15(13)30-18(16)23-17(25)12-6-5-11(22)9-14(12)21/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,23,25)
InChIKeyJFQNWADHTAMYTB-UHFFFAOYSA-N
XLogP4.48
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl 2-[(2,4-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4144845
diethyl 2-[(2,5-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4646422
diethyl 2-[(2,4-dimethylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 5188509
diethyl 2-[(4-chlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 5115016
ethyl 6-acetyl-2-[(2-chlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4667439
ethyl 2-[(2,4-dichlorobenzoyl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44973245
diethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4148164
6-O-ethyl 3-O-methyl 2-[(5-bromo-2-chlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 43993298
ethyl 3-cyano-2-[(2,4-difluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993637
6-O-ethyl 3-O-methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 43993297
diethyl 2-[(3-chlorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 2816643
diethyl 2-[(3,4-diethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 43993334

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2-chloro-4-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The IUPAC name of diethyl 2-[(2-chloro-4-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 43993383) is diethyl 2-[(2-chloro-4-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.
What is the SMILES notation for diethyl 2-[(2-chloro-4-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The canonical SMILES for diethyl 2-[(2-chloro-4-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is CCOC(=O)c1c(NC(=O)c2ccc(F)cc2Cl)sc2c1CCN(C(=O)OCC)C2.
What is the InChIKey of diethyl 2-[(2-chloro-4-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The InChIKey is JFQNWADHTAMYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O5S/c1-3-28-19(26)16-13-7-8-24(20(27)29-4-2)10-15(13)30-18(16)23-17(25)12-6-5-11(22)9-14(12)21/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,23,25).
What are the key properties of diethyl 2-[(2-chloro-4-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
diethyl 2-[(2-chloro-4-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 454.91 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2-chloro-4-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 43993383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).