methyl 4-[[2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]amino]benzoate

C21H23N5O4S — CID 16858990

IUPACmethyl 4-[[2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CC2CSc3nc4c(cnn4C(C)(C)C)c(=O)n32)cc1
InChIInChI=1S/C21H23N5O4S/c1-21(2,3)26-17-15(10-22-26)18(28)25-14(11-31-20(25)24-17)9-16(27)23-13-7-5-12(6-8-13)19(29)30-4/h5-8,10,14H,9,11H2,1-4H3,(H,23,27)
InChIKeyMPGKOVRCQHHMGM-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.81
Rot. Bonds4

About methyl 4-[[2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]amino]benzoate

methyl 4-[[2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]amino]benzoate (PubChem CID 16858990) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is methyl 4-[[2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]amino]benzoate
PubChem CID16858990
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC Namemethyl 4-[[2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CC2CSc3nc4c(cnn4C(C)(C)C)c(=O)n32)cc1
InChIInChI=1S/C21H23N5O4S/c1-21(2,3)26-17-15(10-22-26)18(28)25-14(11-31-20(25)24-17)9-16(27)23-13-7-5-12(6-8-13)19(29)30-4/h5-8,10,14H,9,11H2,1-4H3,(H,23,27)
InChIKeyMPGKOVRCQHHMGM-UHFFFAOYSA-N
XLogP2.81
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]amino]benzoate 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

N-(4-acetylphenyl)-2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide
CID 16858987
methyl 4-[[2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]benzoate
CID 16860316
2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)-N-(3-methylphenyl)acetamide
CID 16858956
2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)-N-propan-2-ylacetamide
CID 16858891
ethyl 4-[[2-[6-(2-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]benzoate
CID 16859418
ethyl 2-[[2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]amino]acetate
CID 16858902
butyl 4-[[2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]amino]benzoate
CID 16859198
2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)-N-octylacetamide
CID 16859055
2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)-N-[2-(diethylamino)ethyl]acetamide
CID 16858906
methyl 4-[[2-(5-oxo-7-propan-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]amino]benzoate
CID 16868693
6-tert-butyl-12-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 16858867
2-[6-(2,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(4-methoxyphenyl)acetamide
CID 16860756

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]amino]benzoate (CID 16858990) is methyl 4-[[2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CC2CSc3nc4c(cnn4C(C)(C)C)c(=O)n32)cc1.
What is the InChIKey of methyl 4-[[2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]amino]benzoate?
The InChIKey is MPGKOVRCQHHMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-21(2,3)26-17-15(10-22-26)18(28)25-14(11-31-20(25)24-17)9-16(27)23-13-7-5-12(6-8-13)19(29)30-4/h5-8,10,14H,9,11H2,1-4H3,(H,23,27).
What are the key properties of methyl 4-[[2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]amino]benzoate?
methyl 4-[[2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]amino]benzoate has a molecular weight of 441.51 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]amino]benzoate is sourced from PubChem (CID 16858990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).