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

C19H21N3OS2 — CID 18849328

IUPAC11-methyl-4-phenyl-5-propylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(C)C3
InChIInChI=1S/C19H21N3OS2/c1-3-11-24-19-20-17-16(14-9-10-21(2)12-15(14)25-17)18(23)22(19)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3
InChIKeyBAGDAWJHNAWNQA-UHFFFAOYSA-N
MW371.53 g/mol
LogP3.94
Rot. Bonds4

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

11-methyl-4-phenyl-5-propylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 18849328) has the molecular formula C19H21N3OS2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 11-methyl-4-phenyl-5-propylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name11-methyl-4-phenyl-5-propylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID18849328
Molecular FormulaC19H21N3OS2
Molecular Weight371.53 g/mol
Exact Mass371.11
IUPAC Name11-methyl-4-phenyl-5-propylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(C)C3
InChIInChI=1S/C19H21N3OS2/c1-3-11-24-19-20-17-16(14-9-10-21(2)12-15(14)25-17)18(23)22(19)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3
InChIKeyBAGDAWJHNAWNQA-UHFFFAOYSA-N
XLogP3.94
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-methyl-4-phenyl-5-propylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Launch Full Analysis

Related Compounds

5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-11-methyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 3127166
4-(3-chlorophenyl)-11-methyl-5-(2-phenoxyethylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 4026547
11-ethyl-4-(4-methylphenyl)-5-propylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 18849596
4-(4-chlorophenyl)-11-methyl-5-(3-methylbutylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2020989
N-(4-chlorophenyl)-2-[(11-methyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
CID 18849311
2-dodecylsulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 47002356
4-(4-methoxyphenyl)-11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 1392928
2-(2-methoxyethylsulfanyl)-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27918983
2-[2-(dimethylamino)ethylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 134066070
4-(3-chlorophenyl)-5-(1,3-dioxolan-2-ylmethylsulfanyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 3875737
ethyl 3-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanoate
CID 16637362
ethyl 2-[[11-methyl-4-(3-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-3-oxobutanoate
CID 4243539

Frequently Asked Questions

What is the IUPAC name of 11-methyl-4-phenyl-5-propylsulfanyl-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-methyl-4-phenyl-5-propylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 18849328) is 11-methyl-4-phenyl-5-propylsulfanyl-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-methyl-4-phenyl-5-propylsulfanyl-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-methyl-4-phenyl-5-propylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(C)C3.
What is the InChIKey of 11-methyl-4-phenyl-5-propylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is BAGDAWJHNAWNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS2/c1-3-11-24-19-20-17-16(14-9-10-21(2)12-15(14)25-17)18(23)22(19)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3.
What are the key properties of 11-methyl-4-phenyl-5-propylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
11-methyl-4-phenyl-5-propylsulfanyl-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 371.53 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-4-phenyl-5-propylsulfanyl-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 18849328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).