methyl 4-(4-amino-5-cyano-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaen-6-yl)benzoate

C21H17N3O3S — CID 5211564

IUPACmethyl 4-(4-amino-5-cyano-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaen-6-yl)benzoate
SMILESCOC(=O)c1ccc(C2C(C#N)=C(N)Oc3c2sc2nc(C)cc(C)c32)cc1
InChIInChI=1S/C21H17N3O3S/c1-10-8-11(2)24-20-15(10)17-18(28-20)16(14(9-22)19(23)27-17)12-4-6-13(7-5-12)21(25)26-3/h4-8,16H,23H2,1-3H3
InChIKeyMORNQLJJWANHSE-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.92
Rot. Bonds2

About methyl 4-(4-amino-5-cyano-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaen-6-yl)benzoate

methyl 4-(4-amino-5-cyano-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaen-6-yl)benzoate (PubChem CID 5211564) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is methyl 4-(4-amino-5-cyano-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaen-6-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-amino-5-cyano-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaen-6-yl)benzoate
PubChem CID5211564
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Namemethyl 4-(4-amino-5-cyano-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaen-6-yl)benzoate
SMILESCOC(=O)c1ccc(C2C(C#N)=C(N)Oc3c2sc2nc(C)cc(C)c32)cc1
InChIInChI=1S/C21H17N3O3S/c1-10-8-11(2)24-20-15(10)17-18(28-20)16(14(9-22)19(23)27-17)12-4-6-13(7-5-12)21(25)26-3/h4-8,16H,23H2,1-3H3
InChIKeyMORNQLJJWANHSE-UHFFFAOYSA-N
XLogP3.92
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_D(5)', 'substructure': 'N/A'}

Analyze methyl 4-(4-amino-5-cyano-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaen-6-yl)benzoate with MolForge

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Related Compounds

(6R)-4-amino-6-(4-chlorophenyl)-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile
CID 1002501
4-amino-6-(4-chlorophenyl)-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile
CID 620671
(6R)-4-amino-6-(4-fluorophenyl)-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile
CID 1003178
4-amino-11,13-dimethyl-6-pyridin-3-yl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile
CID 11838460
(6R)-4-amino-6-(3-fluorophenyl)-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile
CID 1003182
methyl (4R)-6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 708912
methyl 5-amino-6-cyano-7-(4-methoxyphenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate
CID 4908149
methyl 4-[6-amino-5-cyano-3-(2,5-dimethylthiophen-3-yl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]benzoate
CID 2946582
tert-butyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 3154859
methyl (7S)-5-amino-6-cyano-7-(4-hydroxy-3-methoxyphenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate
CID 7596270
methyl 4-(2-amino-7-benzoyloxy-3-cyano-4H-chromen-4-yl)benzoate
CID 19124539
4-amino-6-(4-methoxyphenyl)-11-methylsulfanyl-13-naphthalen-2-yl-3-oxa-8-thia-10,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),4,9,11-pentaene-5-carbonitrile
CID 25098790

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-amino-5-cyano-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaen-6-yl)benzoate?
The IUPAC name of methyl 4-(4-amino-5-cyano-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaen-6-yl)benzoate (CID 5211564) is methyl 4-(4-amino-5-cyano-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaen-6-yl)benzoate.
What is the SMILES notation for methyl 4-(4-amino-5-cyano-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaen-6-yl)benzoate?
The canonical SMILES for methyl 4-(4-amino-5-cyano-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaen-6-yl)benzoate is COC(=O)c1ccc(C2C(C#N)=C(N)Oc3c2sc2nc(C)cc(C)c32)cc1.
What is the InChIKey of methyl 4-(4-amino-5-cyano-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaen-6-yl)benzoate?
The InChIKey is MORNQLJJWANHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-10-8-11(2)24-20-15(10)17-18(28-20)16(14(9-22)19(23)27-17)12-4-6-13(7-5-12)21(25)26-3/h4-8,16H,23H2,1-3H3.
What are the key properties of methyl 4-(4-amino-5-cyano-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaen-6-yl)benzoate?
methyl 4-(4-amino-5-cyano-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaen-6-yl)benzoate has a molecular weight of 391.45 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-amino-5-cyano-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaen-6-yl)benzoate is sourced from PubChem (CID 5211564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).