7-(2-methylphenyl)-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one

C20H12N2OS — CID 72715065

IUPAC7-(2-methylphenyl)-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one
SMILESCc1ccccc1-c1cc2ccnc3c2c(n1)-c1sccc1C3=O
InChIInChI=1S/C20H12N2OS/c1-11-4-2-3-5-13(11)15-10-12-6-8-21-17-16(12)18(22-15)20-14(19(17)23)7-9-24-20/h2-10H,1H3
InChIKeyXAMNQIYCTOSKEG-UHFFFAOYSA-N
MW328.40 g/mol
LogP4.88
Rot. Bonds1

About 7-(2-methylphenyl)-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one

7-(2-methylphenyl)-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one (PubChem CID 72715065) has the molecular formula C20H12N2OS and a molecular weight of 328.40 g/mol. Its IUPAC name is 7-(2-methylphenyl)-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one.

Molecular Properties

Compound Name7-(2-methylphenyl)-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one
PubChem CID72715065
Molecular FormulaC20H12N2OS
Molecular Weight328.40 g/mol
Exact Mass328.07
IUPAC Name7-(2-methylphenyl)-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one
SMILESCc1ccccc1-c1cc2ccnc3c2c(n1)-c1sccc1C3=O
InChIInChI=1S/C20H12N2OS/c1-11-4-2-3-5-13(11)15-10-12-6-8-21-17-16(12)18(22-15)20-14(19(17)23)7-9-24-20/h2-10H,1H3
InChIKeyXAMNQIYCTOSKEG-UHFFFAOYSA-N
XLogP4.88
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-(2-methylphenyl)-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methylphenyl)-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one?
The IUPAC name of 7-(2-methylphenyl)-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one (CID 72715065) is 7-(2-methylphenyl)-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one.
What is the SMILES notation for 7-(2-methylphenyl)-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one?
The canonical SMILES for 7-(2-methylphenyl)-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one is Cc1ccccc1-c1cc2ccnc3c2c(n1)-c1sccc1C3=O.
What is the InChIKey of 7-(2-methylphenyl)-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one?
The InChIKey is XAMNQIYCTOSKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2OS/c1-11-4-2-3-5-13(11)15-10-12-6-8-21-17-16(12)18(22-15)20-14(19(17)23)7-9-24-20/h2-10H,1H3.
What are the key properties of 7-(2-methylphenyl)-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one?
7-(2-methylphenyl)-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one has a molecular weight of 328.40 g/mol, XLogP of 4.88, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methylphenyl)-11-thia-2,8-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5,7,9(16),10(14),12-heptaen-15-one is sourced from PubChem (CID 72715065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).