ethyl 13-amino-11-(furan-2-yl)-15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-14-carboxylate

C22H18N2O3S — CID 1049198

IUPACethyl 13-amino-11-(furan-2-yl)-15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-14-carboxylate
SMILESCCOC(=O)c1sc2nc3c(c(-c4ccco4)c2c1N)CCc1ccccc1-3
InChIInChI=1S/C22H18N2O3S/c1-2-26-22(25)20-18(23)17-16(15-8-5-11-27-15)14-10-9-12-6-3-4-7-13(12)19(14)24-21(17)28-20/h3-8,11H,2,9-10,23H2,1H3
InChIKeyWWVFHNBMHIXQMN-UHFFFAOYSA-N
MW390.46 g/mol
LogP5.08
Rot. Bonds3

About ethyl 13-amino-11-(furan-2-yl)-15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-14-carboxylate

ethyl 13-amino-11-(furan-2-yl)-15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-14-carboxylate (PubChem CID 1049198) has the molecular formula C22H18N2O3S and a molecular weight of 390.46 g/mol. Its IUPAC name is ethyl 13-amino-11-(furan-2-yl)-15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-14-carboxylate.

Molecular Properties

Compound Nameethyl 13-amino-11-(furan-2-yl)-15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-14-carboxylate
PubChem CID1049198
Molecular FormulaC22H18N2O3S
Molecular Weight390.46 g/mol
Exact Mass390.10
IUPAC Nameethyl 13-amino-11-(furan-2-yl)-15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-14-carboxylate
SMILESCCOC(=O)c1sc2nc3c(c(-c4ccco4)c2c1N)CCc1ccccc1-3
InChIInChI=1S/C22H18N2O3S/c1-2-26-22(25)20-18(23)17-16(15-8-5-11-27-15)14-10-9-12-6-3-4-7-13(12)19(14)24-21(17)28-20/h3-8,11H,2,9-10,23H2,1H3
InChIKeyWWVFHNBMHIXQMN-UHFFFAOYSA-N
XLogP5.08
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.46
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 13-amino-11-(furan-2-yl)-15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-14-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 13-amino-11-(furan-2-yl)-15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-14-carboxylate?
The IUPAC name of ethyl 13-amino-11-(furan-2-yl)-15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-14-carboxylate (CID 1049198) is ethyl 13-amino-11-(furan-2-yl)-15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-14-carboxylate.
What is the SMILES notation for ethyl 13-amino-11-(furan-2-yl)-15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-14-carboxylate?
The canonical SMILES for ethyl 13-amino-11-(furan-2-yl)-15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-14-carboxylate is CCOC(=O)c1sc2nc3c(c(-c4ccco4)c2c1N)CCc1ccccc1-3.
What is the InChIKey of ethyl 13-amino-11-(furan-2-yl)-15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-14-carboxylate?
The InChIKey is WWVFHNBMHIXQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3S/c1-2-26-22(25)20-18(23)17-16(15-8-5-11-27-15)14-10-9-12-6-3-4-7-13(12)19(14)24-21(17)28-20/h3-8,11H,2,9-10,23H2,1H3.
What are the key properties of ethyl 13-amino-11-(furan-2-yl)-15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-14-carboxylate?
ethyl 13-amino-11-(furan-2-yl)-15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-14-carboxylate has a molecular weight of 390.46 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 13-amino-11-(furan-2-yl)-15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-14-carboxylate is sourced from PubChem (CID 1049198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).