12-[(4-methylphenyl)methylsulfanyl]-8-(thiophen-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

C20H16N4OS3 — CID 50770641

IUPAC12-[(4-methylphenyl)methylsulfanyl]-8-(thiophen-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCc1ccc(CSc2nnc3n(Cc4cccs4)c(=O)c4sccc4n23)cc1
InChIInChI=1S/C20H16N4OS3/c1-13-4-6-14(7-5-13)12-28-20-22-21-19-23(11-15-3-2-9-26-15)18(25)17-16(24(19)20)8-10-27-17/h2-10H,11-12H2,1H3
InChIKeyXJMDNNGQZPJTPV-UHFFFAOYSA-N
MW424.58 g/mol
LogP4.82
Rot. Bonds5

About 12-[(4-methylphenyl)methylsulfanyl]-8-(thiophen-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

12-[(4-methylphenyl)methylsulfanyl]-8-(thiophen-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (PubChem CID 50770641) has the molecular formula C20H16N4OS3 and a molecular weight of 424.58 g/mol. Its IUPAC name is 12-[(4-methylphenyl)methylsulfanyl]-8-(thiophen-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.

Molecular Properties

Compound Name12-[(4-methylphenyl)methylsulfanyl]-8-(thiophen-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
PubChem CID50770641
Molecular FormulaC20H16N4OS3
Molecular Weight424.58 g/mol
Exact Mass424.05
IUPAC Name12-[(4-methylphenyl)methylsulfanyl]-8-(thiophen-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCc1ccc(CSc2nnc3n(Cc4cccs4)c(=O)c4sccc4n23)cc1
InChIInChI=1S/C20H16N4OS3/c1-13-4-6-14(7-5-13)12-28-20-22-21-19-23(11-15-3-2-9-26-15)18(25)17-16(24(19)20)8-10-27-17/h2-10H,11-12H2,1H3
InChIKeyXJMDNNGQZPJTPV-UHFFFAOYSA-N
XLogP4.82
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.58
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 12-[(4-methylphenyl)methylsulfanyl]-8-(thiophen-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one with MolForge

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Related Compounds

12-[(3-chlorophenyl)methylsulfanyl]-8-(thiophen-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770523
12-[(4-methylphenyl)methylsulfanyl]-8-[(2R)-2-phenylpropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 93071936
12-[(4-chlorophenyl)methylsulfanyl]-8-[(4-ethylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770557
12-[(3-methylphenyl)methylsulfanyl]-8-[(4-propan-2-ylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770408
8-benzyl-12-[(2,5-dimethylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770773
12-[(4-fluorophenyl)methylsulfanyl]-8-(2-methylpropyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770394
12-benzylsulfanyl-8-[(2R)-2-phenylpropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 93071927
N-(2-ethylphenyl)-2-[[7-oxo-8-(thiophen-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
CID 50785167
8-[(2-methoxyphenyl)methyl]-12-[(3-methylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770607
8-benzyl-12-[(3-bromophenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770369
8-butyl-12-[(4-ethenylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770683
12-[(4-chlorophenyl)methylsulfanyl]-8-[(2R)-2-phenylpropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 93071917

Frequently Asked Questions

What is the IUPAC name of 12-[(4-methylphenyl)methylsulfanyl]-8-(thiophen-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The IUPAC name of 12-[(4-methylphenyl)methylsulfanyl]-8-(thiophen-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (CID 50770641) is 12-[(4-methylphenyl)methylsulfanyl]-8-(thiophen-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.
What is the SMILES notation for 12-[(4-methylphenyl)methylsulfanyl]-8-(thiophen-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The canonical SMILES for 12-[(4-methylphenyl)methylsulfanyl]-8-(thiophen-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is Cc1ccc(CSc2nnc3n(Cc4cccs4)c(=O)c4sccc4n23)cc1.
What is the InChIKey of 12-[(4-methylphenyl)methylsulfanyl]-8-(thiophen-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The InChIKey is XJMDNNGQZPJTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4OS3/c1-13-4-6-14(7-5-13)12-28-20-22-21-19-23(11-15-3-2-9-26-15)18(25)17-16(24(19)20)8-10-27-17/h2-10H,11-12H2,1H3.
What are the key properties of 12-[(4-methylphenyl)methylsulfanyl]-8-(thiophen-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
12-[(4-methylphenyl)methylsulfanyl]-8-(thiophen-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one has a molecular weight of 424.58 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(4-methylphenyl)methylsulfanyl]-8-(thiophen-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is sourced from PubChem (CID 50770641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).