13-methoxy-9lambda4,17-dithia-3,6-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene 9-oxide

C14H12N2O2S2 — CID 512479

IUPAC13-methoxy-9lambda4,17-dithia-3,6-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene 9-oxide
SMILESCOc1ccc2sc3c(c2c1)S(=O)CCn1ccnc1-3
InChIInChI=1S/C14H12N2O2S2/c1-18-9-2-3-11-10(8-9)13-12(19-11)14-15-4-5-16(14)6-7-20(13)17/h2-5,8H,6-7H2,1H3
InChIKeyUASGJTHKZFBLJQ-UHFFFAOYSA-N
MW304.40 g/mol
LogP2.89
Rot. Bonds1

About 13-methoxy-9lambda4,17-dithia-3,6-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene 9-oxide

13-methoxy-9lambda4,17-dithia-3,6-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene 9-oxide (PubChem CID 512479) has the molecular formula C14H12N2O2S2 and a molecular weight of 304.40 g/mol. Its IUPAC name is 13-methoxy-9lambda4,17-dithia-3,6-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene 9-oxide.

Molecular Properties

Compound Name13-methoxy-9lambda4,17-dithia-3,6-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene 9-oxide
PubChem CID512479
Molecular FormulaC14H12N2O2S2
Molecular Weight304.40 g/mol
Exact Mass304.03
IUPAC Name13-methoxy-9lambda4,17-dithia-3,6-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene 9-oxide
SMILESCOc1ccc2sc3c(c2c1)S(=O)CCn1ccnc1-3
InChIInChI=1S/C14H12N2O2S2/c1-18-9-2-3-11-10(8-9)13-12(19-11)14-15-4-5-16(14)6-7-20(13)17/h2-5,8H,6-7H2,1H3
InChIKeyUASGJTHKZFBLJQ-UHFFFAOYSA-N
XLogP2.89
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 13-methoxy-9lambda4,17-dithia-3,6-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene 9-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-methoxy-9lambda4,17-dithia-3,6-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene 9-oxide?
The IUPAC name of 13-methoxy-9lambda4,17-dithia-3,6-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene 9-oxide (CID 512479) is 13-methoxy-9lambda4,17-dithia-3,6-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene 9-oxide.
What is the SMILES notation for 13-methoxy-9lambda4,17-dithia-3,6-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene 9-oxide?
The canonical SMILES for 13-methoxy-9lambda4,17-dithia-3,6-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene 9-oxide is COc1ccc2sc3c(c2c1)S(=O)CCn1ccnc1-3.
What is the InChIKey of 13-methoxy-9lambda4,17-dithia-3,6-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene 9-oxide?
The InChIKey is UASGJTHKZFBLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S2/c1-18-9-2-3-11-10(8-9)13-12(19-11)14-15-4-5-16(14)6-7-20(13)17/h2-5,8H,6-7H2,1H3.
What are the key properties of 13-methoxy-9lambda4,17-dithia-3,6-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene 9-oxide?
13-methoxy-9lambda4,17-dithia-3,6-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene 9-oxide has a molecular weight of 304.40 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methoxy-9lambda4,17-dithia-3,6-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene 9-oxide is sourced from PubChem (CID 512479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).