11-benzyl-5-methylsulfanyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C16H17N5OS — CID 648481

IUPAC11-benzyl-5-methylsulfanyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCSc1nc2nc3c(c(=O)n2[nH]1)CN(Cc1ccccc1)CC3
InChIInChI=1S/C16H17N5OS/c1-23-16-18-15-17-13-7-8-20(9-11-5-3-2-4-6-11)10-12(13)14(22)21(15)19-16/h2-6H,7-10H2,1H3,(H,17,18,19)
InChIKeyXEPILNOUAKDUOM-UHFFFAOYSA-N
MW327.41 g/mol
LogP1.70
Rot. Bonds3

About 11-benzyl-5-methylsulfanyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

11-benzyl-5-methylsulfanyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 648481) has the molecular formula C16H17N5OS and a molecular weight of 327.41 g/mol. Its IUPAC name is 11-benzyl-5-methylsulfanyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name11-benzyl-5-methylsulfanyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID648481
Molecular FormulaC16H17N5OS
Molecular Weight327.41 g/mol
Exact Mass327.12
IUPAC Name11-benzyl-5-methylsulfanyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCSc1nc2nc3c(c(=O)n2[nH]1)CN(Cc1ccccc1)CC3
InChIInChI=1S/C16H17N5OS/c1-23-16-18-15-17-13-7-8-20(9-11-5-3-2-4-6-11)10-12(13)14(22)21(15)19-16/h2-6H,7-10H2,1H3,(H,17,18,19)
InChIKeyXEPILNOUAKDUOM-UHFFFAOYSA-N
XLogP1.70
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-benzylsulfanyl-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one
CID 2041235
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CID 135920159
6-[(3,4-difluorophenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918304
6-[(3-chloro-4-hydroxyphenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918703
6-benzyl-4-chloro-2-(chloromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 81217160
6-benzyl-2-methyl-3-(1-phenylpentyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 59314692
2-(6-benzyl-4-oxo-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl)-N-ethyl-N-phenylacetamide
CID 53143476
6-[[6-(dimethylamino)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947851
2-phenyl-6-[(4-propylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920104
6-benzyl-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137091053
6-[[1-[(4-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947211
6-benzyl-2-[4-(ethylsulfanylmethyl)anilino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136683744

Frequently Asked Questions

What is the IUPAC name of 11-benzyl-5-methylsulfanyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 11-benzyl-5-methylsulfanyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 648481) is 11-benzyl-5-methylsulfanyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 11-benzyl-5-methylsulfanyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 11-benzyl-5-methylsulfanyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is CSc1nc2nc3c(c(=O)n2[nH]1)CN(Cc1ccccc1)CC3.
What is the InChIKey of 11-benzyl-5-methylsulfanyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is XEPILNOUAKDUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS/c1-23-16-18-15-17-13-7-8-20(9-11-5-3-2-4-6-11)10-12(13)14(22)21(15)19-16/h2-6H,7-10H2,1H3,(H,17,18,19).
What are the key properties of 11-benzyl-5-methylsulfanyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
11-benzyl-5-methylsulfanyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 327.41 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-5-methylsulfanyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 648481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).