13-(4-methoxyphenyl)-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one

C21H16N2O2S2 — CID 1389599

IUPAC13-(4-methoxyphenyl)-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one
SMILESCOc1ccc(-n2c(=S)[nH]c3sc4c(c3c2=O)CCc2ccccc2-4)cc1
InChIInChI=1S/C21H16N2O2S2/c1-25-14-9-7-13(8-10-14)23-20(24)17-16-11-6-12-4-2-3-5-15(12)18(16)27-19(17)22-21(23)26/h2-5,7-10H,6,11H2,1H3,(H,22,26)
InChIKeyVDYNTXXHZMEDPD-UHFFFAOYSA-N
MW392.51 g/mol
LogP4.88
Rot. Bonds2

About 13-(4-methoxyphenyl)-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one

13-(4-methoxyphenyl)-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one (PubChem CID 1389599) has the molecular formula C21H16N2O2S2 and a molecular weight of 392.51 g/mol. Its IUPAC name is 13-(4-methoxyphenyl)-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one.

Molecular Properties

Compound Name13-(4-methoxyphenyl)-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one
PubChem CID1389599
Molecular FormulaC21H16N2O2S2
Molecular Weight392.51 g/mol
Exact Mass392.07
IUPAC Name13-(4-methoxyphenyl)-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one
SMILESCOc1ccc(-n2c(=S)[nH]c3sc4c(c3c2=O)CCc2ccccc2-4)cc1
InChIInChI=1S/C21H16N2O2S2/c1-25-14-9-7-13(8-10-14)23-20(24)17-16-11-6-12-4-2-3-5-15(12)18(16)27-19(17)22-21(23)26/h2-5,7-10H,6,11H2,1H3,(H,22,26)
InChIKeyVDYNTXXHZMEDPD-UHFFFAOYSA-N
XLogP4.88
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 13-(4-methoxyphenyl)-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one?
The IUPAC name of 13-(4-methoxyphenyl)-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one (CID 1389599) is 13-(4-methoxyphenyl)-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one.
What is the SMILES notation for 13-(4-methoxyphenyl)-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one?
The canonical SMILES for 13-(4-methoxyphenyl)-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one is COc1ccc(-n2c(=S)[nH]c3sc4c(c3c2=O)CCc2ccccc2-4)cc1.
What is the InChIKey of 13-(4-methoxyphenyl)-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one?
The InChIKey is VDYNTXXHZMEDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2S2/c1-25-14-9-7-13(8-10-14)23-20(24)17-16-11-6-12-4-2-3-5-15(12)18(16)27-19(17)22-21(23)26/h2-5,7-10H,6,11H2,1H3,(H,22,26).
What are the key properties of 13-(4-methoxyphenyl)-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one?
13-(4-methoxyphenyl)-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one has a molecular weight of 392.51 g/mol, XLogP of 4.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-methoxyphenyl)-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one is sourced from PubChem (CID 1389599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).