ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate

C23H28N2O5S — CID 3610556

IUPACethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2COc3ccccc3O2)sc2c1CC(C)(C)NC2(C)C
InChIInChI=1S/C23H28N2O5S/c1-6-28-21(27)17-13-11-22(2,3)25-23(4,5)18(13)31-20(17)24-19(26)16-12-29-14-9-7-8-10-15(14)30-16/h7-10,16,25H,6,11-12H2,1-5H3,(H,24,26)
InChIKeyPMFBTJZOTSGQOY-UHFFFAOYSA-N
MW444.55 g/mol
LogP3.86
Rot. Bonds4

About ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate

ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate (PubChem CID 3610556) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
PubChem CID3610556
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Nameethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2COc3ccccc3O2)sc2c1CC(C)(C)NC2(C)C
InChIInChI=1S/C23H28N2O5S/c1-6-28-21(27)17-13-11-22(2,3)25-23(4,5)18(13)31-20(17)24-19(26)16-12-29-14-9-7-8-10-15(14)30-16/h7-10,16,25H,6,11-12H2,1-5H3,(H,24,26)
InChIKeyPMFBTJZOTSGQOY-UHFFFAOYSA-N
XLogP3.86
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate with MolForge

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Related Compounds

Ethyl 5,5,7,7-tetramethyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-C]pyridine-3-carboxylate
CID 2314843
N-(3-{[(3-methoxypropyl)amino]carbonyl}-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 2923627
Methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 4230544
6-acetyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 4601214
Methyl 6-acetyl-2-(2,3-dihydrobenzo[b][1,4]dioxine-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 5055645
Ethyl 6-benzyl-2-(2,3-dihydrobenzo[b][1,4]dioxine-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate hydrochloride
CID 12005917
Methyl 6-benzyl-2-(2,3-dihydrobenzo[b][1,4]dioxine-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate hydrochloride
CID 12006081
6-Benzyl-2-(2,3-dihydrobenzo[b][1,4]dioxine-2-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide hydrochloride
CID 16187087
2-[[2-[(E)-3-(2-furyl)acryloyl]oxyacetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylic acid ethyl ester
CID 16280931
2-(2,3-Dihydrobenzo[b][1,4]dioxine-2-carboxamido)-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide hydrochloride
CID 16806474
Methyl 6-ethyl-2-(2-phenoxyacetamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate hydrochloride
CID 24891892
Ethyl 5-acetyl-2-[(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)amino]-4-methylthiophene-3-carboxylate
CID 2788293

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate (CID 3610556) is ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)C2COc3ccccc3O2)sc2c1CC(C)(C)NC2(C)C.
What is the InChIKey of ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is PMFBTJZOTSGQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-6-28-21(27)17-13-11-22(2,3)25-23(4,5)18(13)31-20(17)24-19(26)16-12-29-14-9-7-8-10-15(14)30-16/h7-10,16,25H,6,11-12H2,1-5H3,(H,24,26).
What are the key properties of ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 444.55 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 3610556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).