8,14-dioxa-3-thia-10,19,20,23-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),4,15(22),16,18(21)-hexaen-9-one

C16H16N4O3S — CID 166835980

IUPAC8,14-dioxa-3-thia-10,19,20,23-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),4,15(22),16,18(21)-hexaen-9-one
SMILESO=C1NCCCOc2ccc3[nH]nc(c3c2)-c2nc(cs2)CCO1
InChIInChI=1S/C16H16N4O3S/c21-16-17-5-1-6-22-11-2-3-13-12(8-11)14(20-19-13)15-18-10(9-24-15)4-7-23-16/h2-3,8-9H,1,4-7H2,(H,17,21)(H,19,20)
InChIKeyKHBBRPWUUWNVHG-UHFFFAOYSA-N
MW344.40 g/mol
LogP2.74
Rot. Bonds

About 8,14-dioxa-3-thia-10,19,20,23-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),4,15(22),16,18(21)-hexaen-9-one

8,14-dioxa-3-thia-10,19,20,23-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),4,15(22),16,18(21)-hexaen-9-one (PubChem CID 166835980) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is 8,14-dioxa-3-thia-10,19,20,23-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),4,15(22),16,18(21)-hexaen-9-one.

Molecular Properties

Compound Name8,14-dioxa-3-thia-10,19,20,23-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),4,15(22),16,18(21)-hexaen-9-one
PubChem CID166835980
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name8,14-dioxa-3-thia-10,19,20,23-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),4,15(22),16,18(21)-hexaen-9-one
SMILESO=C1NCCCOc2ccc3[nH]nc(c3c2)-c2nc(cs2)CCO1
InChIInChI=1S/C16H16N4O3S/c21-16-17-5-1-6-22-11-2-3-13-12(8-11)14(20-19-13)15-18-10(9-24-15)4-7-23-16/h2-3,8-9H,1,4-7H2,(H,17,21)(H,19,20)
InChIKeyKHBBRPWUUWNVHG-UHFFFAOYSA-N
XLogP2.74
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8,14-dioxa-3-thia-10,19,20,23-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),4,15(22),16,18(21)-hexaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,14-dioxa-3-thia-10,19,20,23-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),4,15(22),16,18(21)-hexaen-9-one?
The IUPAC name of 8,14-dioxa-3-thia-10,19,20,23-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),4,15(22),16,18(21)-hexaen-9-one (CID 166835980) is 8,14-dioxa-3-thia-10,19,20,23-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),4,15(22),16,18(21)-hexaen-9-one.
What is the SMILES notation for 8,14-dioxa-3-thia-10,19,20,23-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),4,15(22),16,18(21)-hexaen-9-one?
The canonical SMILES for 8,14-dioxa-3-thia-10,19,20,23-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),4,15(22),16,18(21)-hexaen-9-one is O=C1NCCCOc2ccc3[nH]nc(c3c2)-c2nc(cs2)CCO1.
What is the InChIKey of 8,14-dioxa-3-thia-10,19,20,23-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),4,15(22),16,18(21)-hexaen-9-one?
The InChIKey is KHBBRPWUUWNVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c21-16-17-5-1-6-22-11-2-3-13-12(8-11)14(20-19-13)15-18-10(9-24-15)4-7-23-16/h2-3,8-9H,1,4-7H2,(H,17,21)(H,19,20).
What are the key properties of 8,14-dioxa-3-thia-10,19,20,23-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),4,15(22),16,18(21)-hexaen-9-one?
8,14-dioxa-3-thia-10,19,20,23-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),4,15(22),16,18(21)-hexaen-9-one has a molecular weight of 344.40 g/mol, XLogP of 2.74, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,14-dioxa-3-thia-10,19,20,23-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),4,15(22),16,18(21)-hexaen-9-one is sourced from PubChem (CID 166835980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).