9-(4-methoxyphenyl)-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one

C19H16N4O2S — CID 135855684

IUPAC9-(4-methoxyphenyl)-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
SMILESCOc1ccc(-c2c3c(nc4sc5c(=O)[nH]nnc5c24)CCCC3)cc1
InChIInChI=1S/C19H16N4O2S/c1-25-11-8-6-10(7-9-11)14-12-4-2-3-5-13(12)20-19-15(14)16-17(26-19)18(24)22-23-21-16/h6-9H,2-5H2,1H3,(H,21,22,24)
InChIKeyQQLZVCGEFDPJCQ-UHFFFAOYSA-N
MW364.43 g/mol
LogP3.48
Rot. Bonds2

About 9-(4-methoxyphenyl)-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one

9-(4-methoxyphenyl)-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one (PubChem CID 135855684) has the molecular formula C19H16N4O2S and a molecular weight of 364.43 g/mol. Its IUPAC name is 9-(4-methoxyphenyl)-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one.

Molecular Properties

Compound Name9-(4-methoxyphenyl)-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
PubChem CID135855684
Molecular FormulaC19H16N4O2S
Molecular Weight364.43 g/mol
Exact Mass364.10
IUPAC Name9-(4-methoxyphenyl)-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
SMILESCOc1ccc(-c2c3c(nc4sc5c(=O)[nH]nnc5c24)CCCC3)cc1
InChIInChI=1S/C19H16N4O2S/c1-25-11-8-6-10(7-9-11)14-12-4-2-3-5-13(12)20-19-15(14)16-17(26-19)18(24)22-23-21-16/h6-9H,2-5H2,1H3,(H,21,22,24)
InChIKeyQQLZVCGEFDPJCQ-UHFFFAOYSA-N
XLogP3.48
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9-(4-methoxyphenyl)-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(4-methoxyphenyl)-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one?
The IUPAC name of 9-(4-methoxyphenyl)-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one (CID 135855684) is 9-(4-methoxyphenyl)-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one.
What is the SMILES notation for 9-(4-methoxyphenyl)-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one?
The canonical SMILES for 9-(4-methoxyphenyl)-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one is COc1ccc(-c2c3c(nc4sc5c(=O)[nH]nnc5c24)CCCC3)cc1.
What is the InChIKey of 9-(4-methoxyphenyl)-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one?
The InChIKey is QQLZVCGEFDPJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2S/c1-25-11-8-6-10(7-9-11)14-12-4-2-3-5-13(12)20-19-15(14)16-17(26-19)18(24)22-23-21-16/h6-9H,2-5H2,1H3,(H,21,22,24).
What are the key properties of 9-(4-methoxyphenyl)-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one?
9-(4-methoxyphenyl)-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one has a molecular weight of 364.43 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methoxyphenyl)-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one is sourced from PubChem (CID 135855684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).