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

C19H18ClFN2O5S — CID 43993297

IUPAC6-O-ethyl 3-O-methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)c3c(F)cccc3Cl)c2C(=O)OC)C1
InChIInChI=1S/C19H18ClFN2O5S/c1-3-28-19(26)23-8-7-10-13(9-23)29-17(14(10)18(25)27-2)22-16(24)15-11(20)5-4-6-12(15)21/h4-6H,3,7-9H2,1-2H3,(H,22,24)
InChIKeyRQBGVOBHMKESBP-UHFFFAOYSA-N
MW440.88 g/mol
LogP4.09
Rot. Bonds4

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

6-O-ethyl 3-O-methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 43993297) has the molecular formula C19H18ClFN2O5S and a molecular weight of 440.88 g/mol. Its IUPAC name is 6-O-ethyl 3-O-methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

Molecular Properties

Compound Name6-O-ethyl 3-O-methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
PubChem CID43993297
Molecular FormulaC19H18ClFN2O5S
Molecular Weight440.88 g/mol
Exact Mass440.06
IUPAC Name6-O-ethyl 3-O-methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)c3c(F)cccc3Cl)c2C(=O)OC)C1
InChIInChI=1S/C19H18ClFN2O5S/c1-3-28-19(26)23-8-7-10-13(9-23)29-17(14(10)18(25)27-2)22-16(24)15-11(20)5-4-6-12(15)21/h4-6H,3,7-9H2,1-2H3,(H,22,24)
InChIKeyRQBGVOBHMKESBP-UHFFFAOYSA-N
XLogP4.09
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.88
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-O-ethyl 3-O-methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate with MolForge

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Related Compounds

diethyl 2-[(4-chlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 5115016
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
6-O-ethyl 3-O-methyl 2-[(4-acetylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4641772
diethyl 2-[(2,5-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4646422
diethyl 2-[(2,4-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4144845
6-O-ethyl 3-O-methyl 2-[(3-ethylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41028587
diethyl 2-[(2-chloro-4-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 43993383
6-O-ethyl 3-O-methyl 2-[(3-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41028749
6-O-ethyl 3-O-methyl 2-[(3-propan-2-ylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 16811242
6-O-ethyl 3-O-methyl 2-[(4-ethylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41044410
6-O-ethyl 3-O-methyl 2-(quinoxaline-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 43993374
dimethyl 2-[(2,5-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41017932

Frequently Asked Questions

What is the IUPAC name of 6-O-ethyl 3-O-methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The IUPAC name of 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) is 6-O-ethyl 3-O-methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.
What is the SMILES notation for 6-O-ethyl 3-O-methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The canonical SMILES for 6-O-ethyl 3-O-methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)c3c(F)cccc3Cl)c2C(=O)OC)C1.
What is the InChIKey of 6-O-ethyl 3-O-methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The InChIKey is RQBGVOBHMKESBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2O5S/c1-3-28-19(26)23-8-7-10-13(9-23)29-17(14(10)18(25)27-2)22-16(24)15-11(20)5-4-6-12(15)21/h4-6H,3,7-9H2,1-2H3,(H,22,24).
What are the key properties of 6-O-ethyl 3-O-methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
6-O-ethyl 3-O-methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 440.88 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-ethyl 3-O-methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 43993297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).