ethyl 2-[(3-fluorobenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate

C21H26FN2O3S+ — CID 7163952

IUPACethyl 2-[(3-fluorobenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccc(F)c2)sc2c1CC(C)(C)[NH2+]C2(C)C
InChIInChI=1S/C21H25FN2O3S/c1-6-27-19(26)15-14-11-20(2,3)24-21(4,5)16(14)28-18(15)23-17(25)12-8-7-9-13(22)10-12/h7-10,24H,6,11H2,1-5H3,(H,23,25)/p+1
InChIKeyVNRPWNFJQIQVOM-UHFFFAOYSA-O
MW405.52 g/mol
LogP3.45
Rot. Bonds4

About ethyl 2-[(3-fluorobenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate

ethyl 2-[(3-fluorobenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (PubChem CID 7163952) has the molecular formula C21H26FN2O3S+ and a molecular weight of 405.52 g/mol. Its IUPAC name is ethyl 2-[(3-fluorobenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-fluorobenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
PubChem CID7163952
Molecular FormulaC21H26FN2O3S+
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Nameethyl 2-[(3-fluorobenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccc(F)c2)sc2c1CC(C)(C)[NH2+]C2(C)C
InChIInChI=1S/C21H25FN2O3S/c1-6-27-19(26)15-14-11-20(2,3)24-21(4,5)16(14)28-18(15)23-17(25)12-8-7-9-13(22)10-12/h7-10,24H,6,11H2,1-5H3,(H,23,25)/p+1
InChIKeyVNRPWNFJQIQVOM-UHFFFAOYSA-O
XLogP3.45
TPSA72.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(3-fluorobenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate with MolForge

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Related Compounds

ethyl 5,5,7,7-tetramethyl-2-(thiophene-2-carbonylamino)-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7163954
ethyl 2-[(2-chloroacetyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 2404792
ethyl 5,5,7,7-tetramethyl-2-(propan-2-ylcarbamothioylamino)-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 8624512
ethyl 2-[[2-(3-fluorobenzoyl)oxyacetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 16619272
2-[(4-ethoxybenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 7163926
ethyl 5,5,7,7-tetramethyl-2-[[3-(trifluoromethyl)benzoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 3369210
ethyl 5-(butylcarbamoyl)-2-[(3-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 17062248
ethyl 5,5,7,7-tetramethyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 2714648
2-(1,3-benzothiazole-6-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 7163930
propyl 2-[(3-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5146756
ethyl 2-[(3-fluorobenzoyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate
CID 17063749
2-[(2,4-dimethylbenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 7177264

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-fluorobenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
The IUPAC name of ethyl 2-[(3-fluorobenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (CID 7163952) is ethyl 2-[(3-fluorobenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3-fluorobenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
The canonical SMILES for ethyl 2-[(3-fluorobenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cccc(F)c2)sc2c1CC(C)(C)[NH2+]C2(C)C.
What is the InChIKey of ethyl 2-[(3-fluorobenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
The InChIKey is VNRPWNFJQIQVOM-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25FN2O3S/c1-6-27-19(26)15-14-11-20(2,3)24-21(4,5)16(14)28-18(15)23-17(25)12-8-7-9-13(22)10-12/h7-10,24H,6,11H2,1-5H3,(H,23,25)/p+1.
What are the key properties of ethyl 2-[(3-fluorobenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
ethyl 2-[(3-fluorobenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate has a molecular weight of 405.52 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-fluorobenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is sourced from PubChem (CID 7163952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).