dimethyl 2-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzene-1,4-dicarboxylate

C22H17N3O6S — CID 4169560

IUPACdimethyl 2-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cc3c(=O)n4cccc(C)c4nc3s2)c1
InChIInChI=1S/C22H17N3O6S/c1-11-5-4-8-25-17(11)24-19-14(20(25)27)10-16(32-19)18(26)23-15-9-12(21(28)30-2)6-7-13(15)22(29)31-3/h4-10H,1-3H3,(H,23,26)
InChIKeyRDZXRVJXSXPXRH-UHFFFAOYSA-N
MW451.46 g/mol
LogP3.04
Rot. Bonds4

About dimethyl 2-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzene-1,4-dicarboxylate

dimethyl 2-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzene-1,4-dicarboxylate (PubChem CID 4169560) has the molecular formula C22H17N3O6S and a molecular weight of 451.46 g/mol. Its IUPAC name is dimethyl 2-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzene-1,4-dicarboxylate
PubChem CID4169560
Molecular FormulaC22H17N3O6S
Molecular Weight451.46 g/mol
Exact Mass451.08
IUPAC Namedimethyl 2-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cc3c(=O)n4cccc(C)c4nc3s2)c1
InChIInChI=1S/C22H17N3O6S/c1-11-5-4-8-25-17(11)24-19-14(20(25)27)10-16(32-19)18(26)23-15-9-12(21(28)30-2)6-7-13(15)22(29)31-3/h4-10H,1-3H3,(H,23,26)
InChIKeyRDZXRVJXSXPXRH-UHFFFAOYSA-N
XLogP3.04
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze dimethyl 2-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzene-1,4-dicarboxylate with MolForge

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Related Compounds

dimethyl 2-[(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzene-1,4-dicarboxylate
CID 4167675
N-(4-ethylphenyl)-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 2158466
butyl 4-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzoate
CID 2158492
N-[(4-methoxyphenyl)methyl]-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 1251337
10-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 2158497
10-methyl-5-(pyrrolidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 866629
10-methyl-N-(3-morpholin-4-ylpropyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 2158427
N-[2-(cyclohexen-1-yl)ethyl]-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 2158449
10-methyl-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 84818880
N-naphthalen-1-yl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 2158404
dimethyl 2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]benzene-1,4-dicarboxylate
CID 3236355
methyl 4-methyl-3-(thieno[2,3-b]pyrazine-6-carbonylamino)benzoate
CID 67125591

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzene-1,4-dicarboxylate (CID 4169560) is dimethyl 2-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cc3c(=O)n4cccc(C)c4nc3s2)c1.
What is the InChIKey of dimethyl 2-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzene-1,4-dicarboxylate?
The InChIKey is RDZXRVJXSXPXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O6S/c1-11-5-4-8-25-17(11)24-19-14(20(25)27)10-16(32-19)18(26)23-15-9-12(21(28)30-2)6-7-13(15)22(29)31-3/h4-10H,1-3H3,(H,23,26).
What are the key properties of dimethyl 2-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzene-1,4-dicarboxylate?
dimethyl 2-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzene-1,4-dicarboxylate has a molecular weight of 451.46 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 4169560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).