4-(4-methylphenyl)-11-propan-2-yl-5-prop-2-enylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C22H25N3OS2 — CID 18849743

IUPAC4-(4-methylphenyl)-11-propan-2-yl-5-prop-2-enylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESC=CCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCN(C(C)C)C3
InChIInChI=1S/C22H25N3OS2/c1-5-12-27-22-23-20-19(17-10-11-24(14(2)3)13-18(17)28-20)21(26)25(22)16-8-6-15(4)7-9-16/h5-9,14H,1,10-13H2,2-4H3
InChIKeyJNQXDWJEVUJXTI-UHFFFAOYSA-N
MW411.60 g/mol
LogP4.80
Rot. Bonds5

About 4-(4-methylphenyl)-11-propan-2-yl-5-prop-2-enylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

4-(4-methylphenyl)-11-propan-2-yl-5-prop-2-enylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 18849743) has the molecular formula C22H25N3OS2 and a molecular weight of 411.60 g/mol. Its IUPAC name is 4-(4-methylphenyl)-11-propan-2-yl-5-prop-2-enylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name4-(4-methylphenyl)-11-propan-2-yl-5-prop-2-enylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID18849743
Molecular FormulaC22H25N3OS2
Molecular Weight411.60 g/mol
Exact Mass411.14
IUPAC Name4-(4-methylphenyl)-11-propan-2-yl-5-prop-2-enylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESC=CCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCN(C(C)C)C3
InChIInChI=1S/C22H25N3OS2/c1-5-12-27-22-23-20-19(17-10-11-24(14(2)3)13-18(17)28-20)21(26)25(22)16-8-6-15(4)7-9-16/h5-9,14H,1,10-13H2,2-4H3
InChIKeyJNQXDWJEVUJXTI-UHFFFAOYSA-N
XLogP4.80
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.60
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(4-methylphenyl)-11-propan-2-yl-5-prop-2-enylsulfanyl-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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Related Compounds

2-[[4-(4-methylphenyl)-3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetic acid
CID 18849739
5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 18849699
4-(4-ethoxyphenyl)-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 18849805
N-(3-bromophenyl)-2-[[4-(4-methylphenyl)-3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide
CID 18849717
2-[[4-(4-methylphenyl)-3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 18849722
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
3-(4-methylphenyl)-2-(2-methylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3276165
11-benzyl-4-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 18849452
N-(2-chlorophenyl)-2-[(3-oxo-4-phenyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
CID 18849688
N-(4-chlorophenyl)-2-[(3-oxo-4-phenyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
CID 18849681
(7S)-3-(2,5-dimethylphenyl)-7-methyl-2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7569779
ethyl 4-[[2-[[4-(4-ethoxyphenyl)-3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetyl]amino]benzoate
CID 18849789

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-11-propan-2-yl-5-prop-2-enylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 4-(4-methylphenyl)-11-propan-2-yl-5-prop-2-enylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 18849743) is 4-(4-methylphenyl)-11-propan-2-yl-5-prop-2-enylsulfanyl-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 4-(4-methylphenyl)-11-propan-2-yl-5-prop-2-enylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 4-(4-methylphenyl)-11-propan-2-yl-5-prop-2-enylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is C=CCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCN(C(C)C)C3.
What is the InChIKey of 4-(4-methylphenyl)-11-propan-2-yl-5-prop-2-enylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is JNQXDWJEVUJXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS2/c1-5-12-27-22-23-20-19(17-10-11-24(14(2)3)13-18(17)28-20)21(26)25(22)16-8-6-15(4)7-9-16/h5-9,14H,1,10-13H2,2-4H3.
What are the key properties of 4-(4-methylphenyl)-11-propan-2-yl-5-prop-2-enylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
4-(4-methylphenyl)-11-propan-2-yl-5-prop-2-enylsulfanyl-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 411.60 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-11-propan-2-yl-5-prop-2-enylsulfanyl-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 18849743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).