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

C22H28N2O3S — CID 68908630

IUPACethyl 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
SMILESCCOC(=O)c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1C1CCN2CC1
InChIInChI=1S/C22H28N2O3S/c1-2-27-20(25)17-16-14-3-5-24(6-4-14)19(16)28-18(17)23-21(26)22-10-12-7-13(11-22)9-15(22)8-12/h12-15H,2-11H2,1H3,(H,23,26)
InChIKeyOOPNWFUTYODFAA-UHFFFAOYSA-N
MW400.54 g/mol
LogP4.39
Rot. Bonds4

About 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

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 (PubChem CID 68908630) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID68908630
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Nameethyl 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
SMILESCCOC(=O)c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1C1CCN2CC1
InChIInChI=1S/C22H28N2O3S/c1-2-27-20(25)17-16-14-3-5-24(6-4-14)19(16)28-18(17)23-21(26)22-10-12-7-13(11-22)9-15(22)8-12/h12-15H,2-11H2,1H3,(H,23,26)
InChIKeyOOPNWFUTYODFAA-UHFFFAOYSA-N
XLogP4.39
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

ethyl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 68905944
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
ethyl 5-ethyl-2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)thiophene-3-carboxylate
CID 68904069
ethyl 4-[bis(2-phenylacetyl)amino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate
CID 21148358
ethyl 3-amino-4-cyclopropyl-5-(4-methylpiperidin-1-yl)thiophene-2-carboxylate
CID 103418809
propan-2-yl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 68908736
4-cyclopropyl-2-[[(5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]thiophene-3-carboxylic acid
CID 68792292
ethyl 2-(adamantane-1-carbonylamino)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5102099
ethyl 2-(2-oxatricyclo[3.3.1.13,7]decane-1-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 68906371
ethyl 2-[(2-chloroacetyl)amino]-4-methyl-5-morpholin-4-ylthiophene-3-carboxylate
CID 143045830
N-propyl-2-[[(1S,5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
CID 24822139
ethyl 2-[1-(1-adamantyl)butylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19676249

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1C1CCN2CC1.
What is the InChIKey of 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?
The InChIKey is OOPNWFUTYODFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-2-27-20(25)17-16-14-3-5-24(6-4-14)19(16)28-18(17)23-21(26)22-10-12-7-13(11-22)9-15(22)8-12/h12-15H,2-11H2,1H3,(H,23,26).
What are the key properties of 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?
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 has a molecular weight of 400.54 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68908630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).