methyl 3-[(15-amino-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carbonyl)amino]benzoate

C22H17N3O5S — CID 86763758

IUPACmethyl 3-[(15-amino-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2sc3nc4cc5c(cc4cc3c2N)OCCO5)c1
InChIInChI=1S/C22H17N3O5S/c1-28-22(27)11-3-2-4-13(7-11)24-20(26)19-18(23)14-8-12-9-16-17(30-6-5-29-16)10-15(12)25-21(14)31-19/h2-4,7-10H,5-6,23H2,1H3,(H,24,26)
InChIKeyIENKBTBTTYLLJD-UHFFFAOYSA-N
MW435.46 g/mol
LogP3.84
Rot. Bonds3

About methyl 3-[(15-amino-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carbonyl)amino]benzoate

methyl 3-[(15-amino-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carbonyl)amino]benzoate (PubChem CID 86763758) has the molecular formula C22H17N3O5S and a molecular weight of 435.46 g/mol. Its IUPAC name is methyl 3-[(15-amino-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(15-amino-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carbonyl)amino]benzoate
PubChem CID86763758
Molecular FormulaC22H17N3O5S
Molecular Weight435.46 g/mol
Exact Mass435.09
IUPAC Namemethyl 3-[(15-amino-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2sc3nc4cc5c(cc4cc3c2N)OCCO5)c1
InChIInChI=1S/C22H17N3O5S/c1-28-22(27)11-3-2-4-13(7-11)24-20(26)19-18(23)14-8-12-9-16-17(30-6-5-29-16)10-15(12)25-21(14)31-19/h2-4,7-10H,5-6,23H2,1H3,(H,24,26)
InChIKeyIENKBTBTTYLLJD-UHFFFAOYSA-N
XLogP3.84
TPSA112.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-[(15-amino-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carbonyl)amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(15-amino-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carbonyl)amino]benzoate?
The IUPAC name of methyl 3-[(15-amino-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carbonyl)amino]benzoate (CID 86763758) is methyl 3-[(15-amino-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 3-[(15-amino-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carbonyl)amino]benzoate?
The canonical SMILES for methyl 3-[(15-amino-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carbonyl)amino]benzoate is COC(=O)c1cccc(NC(=O)c2sc3nc4cc5c(cc4cc3c2N)OCCO5)c1.
What is the InChIKey of methyl 3-[(15-amino-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carbonyl)amino]benzoate?
The InChIKey is IENKBTBTTYLLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O5S/c1-28-22(27)11-3-2-4-13(7-11)24-20(26)19-18(23)14-8-12-9-16-17(30-6-5-29-16)10-15(12)25-21(14)31-19/h2-4,7-10H,5-6,23H2,1H3,(H,24,26).
What are the key properties of methyl 3-[(15-amino-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carbonyl)amino]benzoate?
methyl 3-[(15-amino-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carbonyl)amino]benzoate has a molecular weight of 435.46 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(15-amino-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carbonyl)amino]benzoate is sourced from PubChem (CID 86763758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).