10-[(4-methoxyphenyl)methyl]-4-methyl-7-prop-2-enyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

C20H19N3O2S — CID 16670164

IUPAC10-[(4-methoxyphenyl)methyl]-4-methyl-7-prop-2-enyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESC=CCn1c2cc(C)sc2c2cnn(Cc3ccc(OC)cc3)c(=O)c21
InChIInChI=1S/C20H19N3O2S/c1-4-9-22-17-10-13(2)26-19(17)16-11-21-23(20(24)18(16)22)12-14-5-7-15(25-3)8-6-14/h4-8,10-11H,1,9,12H2,2-3H3
InChIKeyCQEOWLIELRDPKC-UHFFFAOYSA-N
MW365.46 g/mol
LogP3.96
Rot. Bonds5

About 10-[(4-methoxyphenyl)methyl]-4-methyl-7-prop-2-enyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

10-[(4-methoxyphenyl)methyl]-4-methyl-7-prop-2-enyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (PubChem CID 16670164) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 10-[(4-methoxyphenyl)methyl]-4-methyl-7-prop-2-enyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

Molecular Properties

Compound Name10-[(4-methoxyphenyl)methyl]-4-methyl-7-prop-2-enyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
PubChem CID16670164
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name10-[(4-methoxyphenyl)methyl]-4-methyl-7-prop-2-enyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESC=CCn1c2cc(C)sc2c2cnn(Cc3ccc(OC)cc3)c(=O)c21
InChIInChI=1S/C20H19N3O2S/c1-4-9-22-17-10-13(2)26-19(17)16-11-21-23(20(24)18(16)22)12-14-5-7-15(25-3)8-6-14/h4-8,10-11H,1,9,12H2,2-3H3
InChIKeyCQEOWLIELRDPKC-UHFFFAOYSA-N
XLogP3.96
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-[(4-methoxyphenyl)methyl]-4-methyl-7-prop-2-enyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The IUPAC name of 10-[(4-methoxyphenyl)methyl]-4-methyl-7-prop-2-enyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (CID 16670164) is 10-[(4-methoxyphenyl)methyl]-4-methyl-7-prop-2-enyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.
What is the SMILES notation for 10-[(4-methoxyphenyl)methyl]-4-methyl-7-prop-2-enyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The canonical SMILES for 10-[(4-methoxyphenyl)methyl]-4-methyl-7-prop-2-enyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is C=CCn1c2cc(C)sc2c2cnn(Cc3ccc(OC)cc3)c(=O)c21.
What is the InChIKey of 10-[(4-methoxyphenyl)methyl]-4-methyl-7-prop-2-enyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The InChIKey is CQEOWLIELRDPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-4-9-22-17-10-13(2)26-19(17)16-11-21-23(20(24)18(16)22)12-14-5-7-15(25-3)8-6-14/h4-8,10-11H,1,9,12H2,2-3H3.
What are the key properties of 10-[(4-methoxyphenyl)methyl]-4-methyl-7-prop-2-enyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
10-[(4-methoxyphenyl)methyl]-4-methyl-7-prop-2-enyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one has a molecular weight of 365.46 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(4-methoxyphenyl)methyl]-4-methyl-7-prop-2-enyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is sourced from PubChem (CID 16670164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).