11-[(2,4-dimethylphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C18H18N2OS — CID 802672

IUPAC11-[(2,4-dimethylphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCc1ccc(Cn2cnc3sc4c(c3c2=O)CCC4)c(C)c1
InChIInChI=1S/C18H18N2OS/c1-11-6-7-13(12(2)8-11)9-20-10-19-17-16(18(20)21)14-4-3-5-15(14)22-17/h6-8,10H,3-5,9H2,1-2H3
InChIKeySTVSGAKJQYFIFN-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.61
Rot. Bonds2

About 11-[(2,4-dimethylphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

11-[(2,4-dimethylphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 802672) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is 11-[(2,4-dimethylphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name11-[(2,4-dimethylphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID802672
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name11-[(2,4-dimethylphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCc1ccc(Cn2cnc3sc4c(c3c2=O)CCC4)c(C)c1
InChIInChI=1S/C18H18N2OS/c1-11-6-7-13(12(2)8-11)9-20-10-19-17-16(18(20)21)14-4-3-5-15(14)22-17/h6-8,10H,3-5,9H2,1-2H3
InChIKeySTVSGAKJQYFIFN-UHFFFAOYSA-N
XLogP3.61
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_pyridone_A(3)', 'substructure': 'N/A'}

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Related Compounds

5-(4-methylphenyl)-3H,4H-thieno(2,3-d)pyrimidin-4-one
CID 731455
9-Allylsulfanyl-8-ethyl-5,8-dihydro-6H-11-thia-8,10-diaza-benzo[a]fluoren-7-one
CID 3138592
5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4(3H)-one
CID 709311
5-Methyl-6-phenylthieno[2,3-d]pyrimidin-4(1H)-one
CID 673139
5-(4-Isopropyl-phenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 703939
(4-Oxo-5-p-tolyl-4H-thieno[2,3-d]pyrimidin-3-yl)-acetic acid methyl ester
CID 709170
5-(4-Ethylphenyl)thieno[2,3-d]pyrimidin-4(3H)-one
CID 724921
5-(3,4-Dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4(3H)-one
CID 733940
2-((3-allyl-4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)thio)-N,N-dimethylacetamide
CID 2142605
3-allyl-5-phenylthieno[2,3-d]pyrimidin-4(3H)-one
CID 731336
3-butyl-6-phenylthieno[2,3-d]pyrimidin-4(3H)-one
CID 1566536
3-ethyl-2-(prop-2-en-1-ylsulfanyl)-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one
CID 1879062

Frequently Asked Questions

What is the IUPAC name of 11-[(2,4-dimethylphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 11-[(2,4-dimethylphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 802672) is 11-[(2,4-dimethylphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 11-[(2,4-dimethylphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 11-[(2,4-dimethylphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is Cc1ccc(Cn2cnc3sc4c(c3c2=O)CCC4)c(C)c1.
What is the InChIKey of 11-[(2,4-dimethylphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is STVSGAKJQYFIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-11-6-7-13(12(2)8-11)9-20-10-19-17-16(18(20)21)14-4-3-5-15(14)22-17/h6-8,10H,3-5,9H2,1-2H3.
What are the key properties of 11-[(2,4-dimethylphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
11-[(2,4-dimethylphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 310.42 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(2,4-dimethylphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 802672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).