methyl (18-methyl-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaen-4-yl) carbonate

C21H21NO3S — CID 70507908

IUPACmethyl (18-methyl-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaen-4-yl) carbonate
SMILESCOC(=O)Oc1ccc2c(c1)C1=C(CCN(C)CC1)c1ccccc1S2
InChIInChI=1S/C21H21NO3S/c1-22-11-9-15-16(10-12-22)18-13-14(25-21(23)24-2)7-8-20(18)26-19-6-4-3-5-17(15)19/h3-8,13H,9-12H2,1-2H3
InChIKeyFNJKYAXGPAVAHJ-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.93
Rot. Bonds1

About methyl (18-methyl-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaen-4-yl) carbonate

methyl (18-methyl-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaen-4-yl) carbonate (PubChem CID 70507908) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is methyl (18-methyl-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaen-4-yl) carbonate.

Molecular Properties

Compound Namemethyl (18-methyl-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaen-4-yl) carbonate
PubChem CID70507908
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Namemethyl (18-methyl-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaen-4-yl) carbonate
SMILESCOC(=O)Oc1ccc2c(c1)C1=C(CCN(C)CC1)c1ccccc1S2
InChIInChI=1S/C21H21NO3S/c1-22-11-9-15-16(10-12-22)18-13-14(25-21(23)24-2)7-8-20(18)26-19-6-4-3-5-17(15)19/h3-8,13H,9-12H2,1-2H3
InChIKeyFNJKYAXGPAVAHJ-UHFFFAOYSA-N
XLogP4.93
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (18-methyl-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaen-4-yl) carbonate?
The IUPAC name of methyl (18-methyl-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaen-4-yl) carbonate (CID 70507908) is methyl (18-methyl-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaen-4-yl) carbonate.
What is the SMILES notation for methyl (18-methyl-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaen-4-yl) carbonate?
The canonical SMILES for methyl (18-methyl-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaen-4-yl) carbonate is COC(=O)Oc1ccc2c(c1)C1=C(CCN(C)CC1)c1ccccc1S2.
What is the InChIKey of methyl (18-methyl-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaen-4-yl) carbonate?
The InChIKey is FNJKYAXGPAVAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S/c1-22-11-9-15-16(10-12-22)18-13-14(25-21(23)24-2)7-8-20(18)26-19-6-4-3-5-17(15)19/h3-8,13H,9-12H2,1-2H3.
What are the key properties of methyl (18-methyl-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaen-4-yl) carbonate?
methyl (18-methyl-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaen-4-yl) carbonate has a molecular weight of 367.47 g/mol, XLogP of 4.93, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (18-methyl-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaen-4-yl) carbonate is sourced from PubChem (CID 70507908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).