11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C16H15N3OS — CID 693913

IUPAC11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESO=c1[nH]cnc2sc3c(c12)CCN(Cc1ccccc1)C3
InChIInChI=1S/C16H15N3OS/c20-15-14-12-6-7-19(8-11-4-2-1-3-5-11)9-13(12)21-16(14)18-10-17-15/h1-5,10H,6-9H2,(H,17,18,20)
InChIKeyXIUNLLKWPRXLSS-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.54
Rot. Bonds2

About 11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 693913) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID693913
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESO=c1[nH]cnc2sc3c(c12)CCN(Cc1ccccc1)C3
InChIInChI=1S/C16H15N3OS/c20-15-14-12-6-7-19(8-11-4-2-1-3-5-11)9-13(12)21-16(14)18-10-17-15/h1-5,10H,6-9H2,(H,17,18,20)
InChIKeyXIUNLLKWPRXLSS-UHFFFAOYSA-N
XLogP2.54
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
CID 215639
5-(4-methylphenyl)-3H,4H-thieno(2,3-d)pyrimidin-4-one
CID 731455
5-(4-fluorophenyl)-3H,4H-thieno(2,3-d)pyrimidin-4-one
CID 727600
N-[4-(Aminomethyl)benzyl]-4-Oxo-3,4-Dihydrothieno[2,3-D]pyrimidine-5-Carboxamide
CID 71677804
2-(methylsulfanyl)-3-phenyl-7-propyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 4325210
5-Methyl-6-phenylthieno[2,3-d]pyrimidin-4(1H)-one
CID 673139
N-[[4-[(4-aminopiperidin-1-yl)methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide
CID 71724899
N-[(4-{[cyclohexyl(ethyl)amino]methyl}phenyl)methyl]-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide
CID 137347756
N-({4-[(octylamino)methyl]phenyl}methyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide
CID 137347757
N-({4-[(diethylamino)methyl]phenyl}methyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide
CID 137347758
7-methyl-2-[(2-methylprop-2-en-1-yl)sulfanyl]-3-phenyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 1888316
5-(4-Isopropyl-phenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 703939

Frequently Asked Questions

What is the IUPAC name of 11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 693913) is 11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is O=c1[nH]cnc2sc3c(c12)CCN(Cc1ccccc1)C3.
What is the InChIKey of 11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is XIUNLLKWPRXLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c20-15-14-12-6-7-19(8-11-4-2-1-3-5-11)9-13(12)21-16(14)18-10-17-15/h1-5,10H,6-9H2,(H,17,18,20).
What are the key properties of 11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 297.38 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 693913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).