methyl 3-[(6-amino-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carbonyl)amino]benzoate

C21H15N3O5S — CID 86763759

IUPACmethyl 3-[(6-amino-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2sc3nc4cc5c(cc4cc3c2N)OCO5)c1
InChIInChI=1S/C21H15N3O5S/c1-27-21(26)10-3-2-4-12(5-10)23-19(25)18-17(22)13-6-11-7-15-16(29-9-28-15)8-14(11)24-20(13)30-18/h2-8H,9,22H2,1H3,(H,23,25)
InChIKeyKUGPPYYDKQKLSH-UHFFFAOYSA-N
MW421.43 g/mol
LogP3.80
Rot. Bonds3

About methyl 3-[(6-amino-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carbonyl)amino]benzoate

methyl 3-[(6-amino-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carbonyl)amino]benzoate (PubChem CID 86763759) has the molecular formula C21H15N3O5S and a molecular weight of 421.43 g/mol. Its IUPAC name is methyl 3-[(6-amino-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(6-amino-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carbonyl)amino]benzoate
PubChem CID86763759
Molecular FormulaC21H15N3O5S
Molecular Weight421.43 g/mol
Exact Mass421.07
IUPAC Namemethyl 3-[(6-amino-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2sc3nc4cc5c(cc4cc3c2N)OCO5)c1
InChIInChI=1S/C21H15N3O5S/c1-27-21(26)10-3-2-4-12(5-10)23-19(25)18-17(22)13-6-11-7-15-16(29-9-28-15)8-14(11)24-20(13)30-18/h2-8H,9,22H2,1H3,(H,23,25)
InChIKeyKUGPPYYDKQKLSH-UHFFFAOYSA-N
XLogP3.80
TPSA112.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-[(6-amino-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carbonyl)amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-amino-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carbonyl)amino]benzoate?
The IUPAC name of methyl 3-[(6-amino-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carbonyl)amino]benzoate (CID 86763759) is methyl 3-[(6-amino-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 3-[(6-amino-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carbonyl)amino]benzoate?
The canonical SMILES for methyl 3-[(6-amino-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carbonyl)amino]benzoate is COC(=O)c1cccc(NC(=O)c2sc3nc4cc5c(cc4cc3c2N)OCO5)c1.
What is the InChIKey of methyl 3-[(6-amino-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carbonyl)amino]benzoate?
The InChIKey is KUGPPYYDKQKLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O5S/c1-27-21(26)10-3-2-4-12(5-10)23-19(25)18-17(22)13-6-11-7-15-16(29-9-28-15)8-14(11)24-20(13)30-18/h2-8H,9,22H2,1H3,(H,23,25).
What are the key properties of methyl 3-[(6-amino-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carbonyl)amino]benzoate?
methyl 3-[(6-amino-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carbonyl)amino]benzoate has a molecular weight of 421.43 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-amino-12,14-dioxa-4-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),5,8,10,15-hexaene-5-carbonyl)amino]benzoate is sourced from PubChem (CID 86763759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).