ethyl 1-(3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)cyclobutane-1-carboxylate

C16H19N3O3S — CID 50960934

IUPACethyl 1-(3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(n2cnc3sc4c(c3c2=O)CCNC4)CCC1
InChIInChI=1S/C16H19N3O3S/c1-2-22-15(21)16(5-3-6-16)19-9-18-13-12(14(19)20)10-4-7-17-8-11(10)23-13/h9,17H,2-8H2,1H3
InChIKeySEMRKEJBPDGKCO-UHFFFAOYSA-N
MW333.41 g/mol
LogP1.55
Rot. Bonds3

About ethyl 1-(3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)cyclobutane-1-carboxylate

ethyl 1-(3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)cyclobutane-1-carboxylate (PubChem CID 50960934) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is ethyl 1-(3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)cyclobutane-1-carboxylate
PubChem CID50960934
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Nameethyl 1-(3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(n2cnc3sc4c(c3c2=O)CCNC4)CCC1
InChIInChI=1S/C16H19N3O3S/c1-2-22-15(21)16(5-3-6-16)19-9-18-13-12(14(19)20)10-4-7-17-8-11(10)23-13/h9,17H,2-8H2,1H3
InChIKeySEMRKEJBPDGKCO-UHFFFAOYSA-N
XLogP1.55
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1-(3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)cyclobutane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1-phenylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 174203540
4-[(1S)-1-thiophen-2-ylbutyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 95137497
4-[(1R)-1-(6-methyl-1H-benzimidazol-2-yl)propyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 95211347
ethyl 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoate
CID 8891569
4-[(3S)-1-oxaspiro[4.5]decan-3-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 95125382
4-[(1R)-1-(2,4-difluorophenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 165127948
ethyl 2,5-dimethyl-4-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]-1H-pyrrole-3-carboxylate
CID 7875622
4-[1-(3,5-difluorophenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 174205985
propan-2-yl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)butanoate
CID 4162810
4-[(2R)-2-(diethylamino)-2-(furan-2-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 95121022
4-(4-pyridin-2-ylbutyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 50975714
4-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 50974723

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-(3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)cyclobutane-1-carboxylate (CID 50960934) is ethyl 1-(3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-(3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-(3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)cyclobutane-1-carboxylate is CCOC(=O)C1(n2cnc3sc4c(c3c2=O)CCNC4)CCC1.
What is the InChIKey of ethyl 1-(3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)cyclobutane-1-carboxylate?
The InChIKey is SEMRKEJBPDGKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-2-22-15(21)16(5-3-6-16)19-9-18-13-12(14(19)20)10-4-7-17-8-11(10)23-13/h9,17H,2-8H2,1H3.
What are the key properties of ethyl 1-(3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)cyclobutane-1-carboxylate?
ethyl 1-(3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)cyclobutane-1-carboxylate has a molecular weight of 333.41 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)cyclobutane-1-carboxylate is sourced from PubChem (CID 50960934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).