2-[(11-acetyl-4-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(3-methylphenyl)acetamide

C27H26N4O3S2 — CID 50799706

IUPAC2-[(11-acetyl-4-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4cccc(C)c4)n(Cc4ccccc4)c(=O)c23)C1
InChIInChI=1S/C27H26N4O3S2/c1-17-7-6-10-20(13-17)28-23(33)16-35-27-29-25-24(21-11-12-30(18(2)32)15-22(21)36-25)26(34)31(27)14-19-8-4-3-5-9-19/h3-10,13H,11-12,14-16H2,1-2H3,(H,28,33)
InChIKeyLKXIXTODNXNSCH-UHFFFAOYSA-N
MW518.66 g/mol
LogP4.45
Rot. Bonds6

About 2-[(11-acetyl-4-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(3-methylphenyl)acetamide

2-[(11-acetyl-4-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 50799706) has the molecular formula C27H26N4O3S2 and a molecular weight of 518.66 g/mol. Its IUPAC name is 2-[(11-acetyl-4-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(11-acetyl-4-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(3-methylphenyl)acetamide
PubChem CID50799706
Molecular FormulaC27H26N4O3S2
Molecular Weight518.66 g/mol
Exact Mass518.14
IUPAC Name2-[(11-acetyl-4-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4cccc(C)c4)n(Cc4ccccc4)c(=O)c23)C1
InChIInChI=1S/C27H26N4O3S2/c1-17-7-6-10-20(13-17)28-23(33)16-35-27-29-25-24(21-11-12-30(18(2)32)15-22(21)36-25)26(34)31(27)14-19-8-4-3-5-9-19/h3-10,13H,11-12,14-16H2,1-2H3,(H,28,33)
InChIKeyLKXIXTODNXNSCH-UHFFFAOYSA-N
XLogP4.45
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(11-acetyl-4-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(3-methylphenyl)acetamide with MolForge

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Launch Full Analysis

Related Compounds

2-[(11-acetyl-4-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 50799928
2-[(11-acetyl-4-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 50799609
2-[(11-acetyl-4-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-ethyl-N-phenylacetamide
CID 50799607
N-(3-methylphenyl)-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2357258
2-[[11-acetyl-4-(furan-2-ylmethyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 50800448
2-[(11-benzyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2432771
2-[[11-acetyl-4-(furan-2-ylmethyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 50799781
2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 3170051
2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
CID 155813784
2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 18849358
11-acetyl-5-[(3-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22424153
2-[[11-acetyl-4-(3-methoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 46506631

Frequently Asked Questions

What is the IUPAC name of 2-[(11-acetyl-4-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[(11-acetyl-4-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(3-methylphenyl)acetamide (CID 50799706) is 2-[(11-acetyl-4-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[(11-acetyl-4-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[(11-acetyl-4-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(3-methylphenyl)acetamide is CC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4cccc(C)c4)n(Cc4ccccc4)c(=O)c23)C1.
What is the InChIKey of 2-[(11-acetyl-4-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(3-methylphenyl)acetamide?
The InChIKey is LKXIXTODNXNSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S2/c1-17-7-6-10-20(13-17)28-23(33)16-35-27-29-25-24(21-11-12-30(18(2)32)15-22(21)36-25)26(34)31(27)14-19-8-4-3-5-9-19/h3-10,13H,11-12,14-16H2,1-2H3,(H,28,33).
What are the key properties of 2-[(11-acetyl-4-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(3-methylphenyl)acetamide?
2-[(11-acetyl-4-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(3-methylphenyl)acetamide has a molecular weight of 518.66 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(11-acetyl-4-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 50799706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).