18,21-dioxa-3-thia-7,15,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8,10,12,22,24-octaene-6,14-dione

C20H18N4O4S — CID 86299074

IUPAC18,21-dioxa-3-thia-7,15,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8,10,12,22,24-octaene-6,14-dione
SMILESO=C1Nc2ccccc2C(=O)NCCOCCOc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C20H18N4O4S/c25-18-14-3-1-2-4-15(14)23-19(26)16-12-29-20(24-16)13-5-6-21-17(11-13)28-10-9-27-8-7-22-18/h1-6,11-12H,7-10H2,(H,22,25)(H,23,26)
InChIKeyLNLNYBMQNZJKTJ-UHFFFAOYSA-N
MW410.46 g/mol
LogP2.60
Rot. Bonds

About 18,21-dioxa-3-thia-7,15,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8,10,12,22,24-octaene-6,14-dione

18,21-dioxa-3-thia-7,15,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8,10,12,22,24-octaene-6,14-dione (PubChem CID 86299074) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is 18,21-dioxa-3-thia-7,15,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8,10,12,22,24-octaene-6,14-dione.

Molecular Properties

Compound Name18,21-dioxa-3-thia-7,15,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8,10,12,22,24-octaene-6,14-dione
PubChem CID86299074
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC Name18,21-dioxa-3-thia-7,15,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8,10,12,22,24-octaene-6,14-dione
SMILESO=C1Nc2ccccc2C(=O)NCCOCCOc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C20H18N4O4S/c25-18-14-3-1-2-4-15(14)23-19(26)16-12-29-20(24-16)13-5-6-21-17(11-13)28-10-9-27-8-7-22-18/h1-6,11-12H,7-10H2,(H,22,25)(H,23,26)
InChIKeyLNLNYBMQNZJKTJ-UHFFFAOYSA-N
XLogP2.60
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 18,21-dioxa-3-thia-7,15,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8,10,12,22,24-octaene-6,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18,21-dioxa-3-thia-7,15,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8,10,12,22,24-octaene-6,14-dione?
The IUPAC name of 18,21-dioxa-3-thia-7,15,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8,10,12,22,24-octaene-6,14-dione (CID 86299074) is 18,21-dioxa-3-thia-7,15,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8,10,12,22,24-octaene-6,14-dione.
What is the SMILES notation for 18,21-dioxa-3-thia-7,15,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8,10,12,22,24-octaene-6,14-dione?
The canonical SMILES for 18,21-dioxa-3-thia-7,15,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8,10,12,22,24-octaene-6,14-dione is O=C1Nc2ccccc2C(=O)NCCOCCOc2cc(ccn2)-c2nc1cs2.
What is the InChIKey of 18,21-dioxa-3-thia-7,15,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8,10,12,22,24-octaene-6,14-dione?
The InChIKey is LNLNYBMQNZJKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S/c25-18-14-3-1-2-4-15(14)23-19(26)16-12-29-20(24-16)13-5-6-21-17(11-13)28-10-9-27-8-7-22-18/h1-6,11-12H,7-10H2,(H,22,25)(H,23,26).
What are the key properties of 18,21-dioxa-3-thia-7,15,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8,10,12,22,24-octaene-6,14-dione?
18,21-dioxa-3-thia-7,15,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8,10,12,22,24-octaene-6,14-dione has a molecular weight of 410.46 g/mol, XLogP of 2.60, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 18,21-dioxa-3-thia-7,15,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8,10,12,22,24-octaene-6,14-dione is sourced from PubChem (CID 86299074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).