4-methyl-11-(2-phenylethyl)-5-thia-2,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one

C17H20N4OS — CID 5296108

IUPAC4-methyl-11-(2-phenylethyl)-5-thia-2,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
SMILESCC1Cn2c(nc(=O)c3c2NCN(CCc2ccccc2)C3)S1
InChIInChI=1S/C17H20N4OS/c1-12-9-21-15-14(16(22)19-17(21)23-12)10-20(11-18-15)8-7-13-5-3-2-4-6-13/h2-6,12,18H,7-11H2,1H3
InChIKeyCWYORXVHNXIELJ-UHFFFAOYSA-N
MW328.44 g/mol
LogP2.17
Rot. Bonds3

About 4-methyl-11-(2-phenylethyl)-5-thia-2,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one

4-methyl-11-(2-phenylethyl)-5-thia-2,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one (PubChem CID 5296108) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is 4-methyl-11-(2-phenylethyl)-5-thia-2,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one.

Molecular Properties

Compound Name4-methyl-11-(2-phenylethyl)-5-thia-2,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
PubChem CID5296108
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name4-methyl-11-(2-phenylethyl)-5-thia-2,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
SMILESCC1Cn2c(nc(=O)c3c2NCN(CCc2ccccc2)C3)S1
InChIInChI=1S/C17H20N4OS/c1-12-9-21-15-14(16(22)19-17(21)23-12)10-20(11-18-15)8-7-13-5-3-2-4-6-13/h2-6,12,18H,7-11H2,1H3
InChIKeyCWYORXVHNXIELJ-UHFFFAOYSA-N
XLogP2.17
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-methyl-11-(2-phenylethyl)-5-thia-2,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one with MolForge

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Related Compounds

2-{[6-amino-4-oxo-1-(2-phenylethyl)-1,4-dihydropyrimidin-2-yl]thio}-N-benzylpropanamide
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8,8-dimethyl-3-(2-phenylethyl)-1,2,3,4,8,9-hexahydro-5H-pyrimido[5,4-e][1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 1512039
5-oxo-N-(3-phenylpropyl)-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 3245413
6-amino-2-{[2-oxo-2-(1-pyrrolidinyl)ethyl]thio}-5-phenyl-4(1H)-pyrimidinone
CID 135447974
4-benzyl-5-(dimethylaminomethyl)-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135511199
4-benzyl-5-(1-piperidylmethyl)-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135511200
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CID 135511201
2-(benzylthio)-6-propyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one
CID 136011415
N-(3,3-diphenylpropyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 3471093
2-methyl-5-oxo-N-(3-phenylpropyl)-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 7260711
2-(7-methyl-5-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidin-3-yl)-N-phenethylacetamide
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Frequently Asked Questions

What is the IUPAC name of 4-methyl-11-(2-phenylethyl)-5-thia-2,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
The IUPAC name of 4-methyl-11-(2-phenylethyl)-5-thia-2,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one (CID 5296108) is 4-methyl-11-(2-phenylethyl)-5-thia-2,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one.
What is the SMILES notation for 4-methyl-11-(2-phenylethyl)-5-thia-2,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
The canonical SMILES for 4-methyl-11-(2-phenylethyl)-5-thia-2,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one is CC1Cn2c(nc(=O)c3c2NCN(CCc2ccccc2)C3)S1.
What is the InChIKey of 4-methyl-11-(2-phenylethyl)-5-thia-2,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
The InChIKey is CWYORXVHNXIELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-12-9-21-15-14(16(22)19-17(21)23-12)10-20(11-18-15)8-7-13-5-3-2-4-6-13/h2-6,12,18H,7-11H2,1H3.
What are the key properties of 4-methyl-11-(2-phenylethyl)-5-thia-2,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
4-methyl-11-(2-phenylethyl)-5-thia-2,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one has a molecular weight of 328.44 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-11-(2-phenylethyl)-5-thia-2,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one is sourced from PubChem (CID 5296108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).