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

C26H27N3OS2 — CID 18849699

IUPAC5-[(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
SMILESCc1ccc(CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCN(C(C)C)C4)cc1
InChIInChI=1S/C26H27N3OS2/c1-17(2)28-14-13-21-22(15-28)32-24-23(21)25(30)29(20-7-5-4-6-8-20)26(27-24)31-16-19-11-9-18(3)10-12-19/h4-12,17H,13-16H2,1-3H3
InChIKeyVBUJDLDFHGHFID-UHFFFAOYSA-N
MW461.66 g/mol
LogP5.81
Rot. Bonds5

About 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

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 (PubChem CID 18849699) has the molecular formula C26H27N3OS2 and a molecular weight of 461.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID18849699
Molecular FormulaC26H27N3OS2
Molecular Weight461.66 g/mol
Exact Mass461.16
IUPAC Name5-[(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
SMILESCc1ccc(CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCN(C(C)C)C4)cc1
InChIInChI=1S/C26H27N3OS2/c1-17(2)28-14-13-21-22(15-28)32-24-23(21)25(30)29(20-7-5-4-6-8-20)26(27-24)31-16-19-11-9-18(3)10-12-19/h4-12,17H,13-16H2,1-3H3
InChIKeyVBUJDLDFHGHFID-UHFFFAOYSA-N
XLogP5.81
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.66
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 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
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
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
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
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
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-tert-butylphenyl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4203277
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-benzyl-4-(4-methylphenyl)-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 18849450
11-acetyl-4-phenyl-5-(pyridin-3-ylmethylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22423990
2-[(4-bromophenyl)methylsulfanyl]-7-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4682280

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCN(C(C)C)C4)cc1.
What is the InChIKey of 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?
The InChIKey is VBUJDLDFHGHFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3OS2/c1-17(2)28-14-13-21-22(15-28)32-24-23(21)25(30)29(20-7-5-4-6-8-20)26(27-24)31-16-19-11-9-18(3)10-12-19/h4-12,17H,13-16H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 461.66 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18849699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).