4,5-dimethyl-3-thia-1,8-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),4,8,10,12,14-hexaen-7-one

C15H12N2OS — CID 3682087

IUPAC4,5-dimethyl-3-thia-1,8-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),4,8,10,12,14-hexaen-7-one
SMILESCc1sc2c(c1C)c(=O)nc1n2Cc2ccccc2-1
InChIInChI=1S/C15H12N2OS/c1-8-9(2)19-15-12(8)14(18)16-13-11-6-4-3-5-10(11)7-17(13)15/h3-6H,7H2,1-2H3
InChIKeyRCHXJMWTBLALEY-UHFFFAOYSA-N
MW268.34 g/mol
LogP3.10
Rot. Bonds

About 4,5-dimethyl-3-thia-1,8-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),4,8,10,12,14-hexaen-7-one

4,5-dimethyl-3-thia-1,8-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),4,8,10,12,14-hexaen-7-one (PubChem CID 3682087) has the molecular formula C15H12N2OS and a molecular weight of 268.34 g/mol. Its IUPAC name is 4,5-dimethyl-3-thia-1,8-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),4,8,10,12,14-hexaen-7-one.

Molecular Properties

Compound Name4,5-dimethyl-3-thia-1,8-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),4,8,10,12,14-hexaen-7-one
PubChem CID3682087
Molecular FormulaC15H12N2OS
Molecular Weight268.34 g/mol
Exact Mass268.07
IUPAC Name4,5-dimethyl-3-thia-1,8-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),4,8,10,12,14-hexaen-7-one
SMILESCc1sc2c(c1C)c(=O)nc1n2Cc2ccccc2-1
InChIInChI=1S/C15H12N2OS/c1-8-9(2)19-15-12(8)14(18)16-13-11-6-4-3-5-10(11)7-17(13)15/h3-6H,7H2,1-2H3
InChIKeyRCHXJMWTBLALEY-UHFFFAOYSA-N
XLogP3.10
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-3-thia-1,8-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),4,8,10,12,14-hexaen-7-one?
The IUPAC name of 4,5-dimethyl-3-thia-1,8-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),4,8,10,12,14-hexaen-7-one (CID 3682087) is 4,5-dimethyl-3-thia-1,8-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),4,8,10,12,14-hexaen-7-one.
What is the SMILES notation for 4,5-dimethyl-3-thia-1,8-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),4,8,10,12,14-hexaen-7-one?
The canonical SMILES for 4,5-dimethyl-3-thia-1,8-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),4,8,10,12,14-hexaen-7-one is Cc1sc2c(c1C)c(=O)nc1n2Cc2ccccc2-1.
What is the InChIKey of 4,5-dimethyl-3-thia-1,8-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),4,8,10,12,14-hexaen-7-one?
The InChIKey is RCHXJMWTBLALEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2OS/c1-8-9(2)19-15-12(8)14(18)16-13-11-6-4-3-5-10(11)7-17(13)15/h3-6H,7H2,1-2H3.
What are the key properties of 4,5-dimethyl-3-thia-1,8-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),4,8,10,12,14-hexaen-7-one?
4,5-dimethyl-3-thia-1,8-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),4,8,10,12,14-hexaen-7-one has a molecular weight of 268.34 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-3-thia-1,8-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),4,8,10,12,14-hexaen-7-one is sourced from PubChem (CID 3682087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).