7-O-tert-butyl 3-O-ethyl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-5,6-dihydro-4H-thieno[2,3-b]pyridine-3,7-dicarboxylate

C25H34N2O5S — CID 68906801

IUPAC7-O-tert-butyl 3-O-ethyl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-5,6-dihydro-4H-thieno[2,3-b]pyridine-3,7-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCCN2C(=O)OC(C)(C)C
InChIInChI=1S/C25H34N2O5S/c1-5-31-21(28)18-17-7-6-8-27(23(30)32-24(2,3)4)20(17)33-19(18)26-22(29)25-12-14-9-15(13-25)11-16(25)10-14/h14-16H,5-13H2,1-4H3,(H,26,29)
InChIKeyUTVZRBHIEZLDQQ-UHFFFAOYSA-N
MW474.62 g/mol
LogP5.38
Rot. Bonds4

About 7-O-tert-butyl 3-O-ethyl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-5,6-dihydro-4H-thieno[2,3-b]pyridine-3,7-dicarboxylate

7-O-tert-butyl 3-O-ethyl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-5,6-dihydro-4H-thieno[2,3-b]pyridine-3,7-dicarboxylate (PubChem CID 68906801) has the molecular formula C25H34N2O5S and a molecular weight of 474.62 g/mol. Its IUPAC name is 7-O-tert-butyl 3-O-ethyl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-5,6-dihydro-4H-thieno[2,3-b]pyridine-3,7-dicarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 3-O-ethyl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-5,6-dihydro-4H-thieno[2,3-b]pyridine-3,7-dicarboxylate
PubChem CID68906801
Molecular FormulaC25H34N2O5S
Molecular Weight474.62 g/mol
Exact Mass474.22
IUPAC Name7-O-tert-butyl 3-O-ethyl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-5,6-dihydro-4H-thieno[2,3-b]pyridine-3,7-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCCN2C(=O)OC(C)(C)C
InChIInChI=1S/C25H34N2O5S/c1-5-31-21(28)18-17-7-6-8-27(23(30)32-24(2,3)4)20(17)33-19(18)26-22(29)25-12-14-9-15(13-25)11-16(25)10-14/h14-16H,5-13H2,1-4H3,(H,26,29)
InChIKeyUTVZRBHIEZLDQQ-UHFFFAOYSA-N
XLogP5.38
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.62
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-O-tert-butyl 3-O-ethyl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-5,6-dihydro-4H-thieno[2,3-b]pyridine-3,7-dicarboxylate with MolForge

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Related Compounds

7-O-tert-butyl 3-O-ethyl 2-(cyclopropanecarbonylamino)-5,6-dihydro-4H-thieno[2,3-b]pyridine-3,7-dicarboxylate
CID 156754769
ethyl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 68905944
ethyl 4-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate
CID 68908630
propan-2-yl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 68908736
ethyl 2-(adamantane-1-carbonylamino)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5102099
ethyl 5-ethyl-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)thiophene-3-carboxylate
CID 68904069
ethyl 2-[[2-(adamantane-1-carbonyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23823930
ethyl 2-(2-oxatricyclo[3.3.1.13,7]decane-1-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 68906371
7-O-tert-butyl 3-O-ethyl 2-(cyclopropanecarbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3,7-dicarboxylate
CID 146284187
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 65142616
6-O-tert-butyl 3-O-ethyl 2-acetamido-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 57384496
tert-butyl 2-(ethoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 10496292

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 3-O-ethyl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-5,6-dihydro-4H-thieno[2,3-b]pyridine-3,7-dicarboxylate?
The IUPAC name of 7-O-tert-butyl 3-O-ethyl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-5,6-dihydro-4H-thieno[2,3-b]pyridine-3,7-dicarboxylate (CID 68906801) is 7-O-tert-butyl 3-O-ethyl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-5,6-dihydro-4H-thieno[2,3-b]pyridine-3,7-dicarboxylate.
What is the SMILES notation for 7-O-tert-butyl 3-O-ethyl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-5,6-dihydro-4H-thieno[2,3-b]pyridine-3,7-dicarboxylate?
The canonical SMILES for 7-O-tert-butyl 3-O-ethyl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-5,6-dihydro-4H-thieno[2,3-b]pyridine-3,7-dicarboxylate is CCOC(=O)c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCCN2C(=O)OC(C)(C)C.
What is the InChIKey of 7-O-tert-butyl 3-O-ethyl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-5,6-dihydro-4H-thieno[2,3-b]pyridine-3,7-dicarboxylate?
The InChIKey is UTVZRBHIEZLDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5S/c1-5-31-21(28)18-17-7-6-8-27(23(30)32-24(2,3)4)20(17)33-19(18)26-22(29)25-12-14-9-15(13-25)11-16(25)10-14/h14-16H,5-13H2,1-4H3,(H,26,29).
What are the key properties of 7-O-tert-butyl 3-O-ethyl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-5,6-dihydro-4H-thieno[2,3-b]pyridine-3,7-dicarboxylate?
7-O-tert-butyl 3-O-ethyl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-5,6-dihydro-4H-thieno[2,3-b]pyridine-3,7-dicarboxylate has a molecular weight of 474.62 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 3-O-ethyl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-5,6-dihydro-4H-thieno[2,3-b]pyridine-3,7-dicarboxylate is sourced from PubChem (CID 68906801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).