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

C24H24F2N4O4S2 — CID 50800484

IUPAC2-[[11-acetyl-3-oxo-4-(oxolan-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
SMILESCC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4ccc(F)cc4F)n(CC4CCCO4)c(=O)c23)C1
InChIInChI=1S/C24H24F2N4O4S2/c1-13(31)29-7-6-16-19(11-29)36-22-21(16)23(33)30(10-15-3-2-8-34-15)24(28-22)35-12-20(32)27-18-5-4-14(25)9-17(18)26/h4-5,9,15H,2-3,6-8,10-12H2,1H3,(H,27,32)
InChIKeyUEXPTHUIBOMFIY-UHFFFAOYSA-N
MW534.61 g/mol
LogP3.55
Rot. Bonds6

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

2-[[11-acetyl-3-oxo-4-(oxolan-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide (PubChem CID 50800484) has the molecular formula C24H24F2N4O4S2 and a molecular weight of 534.61 g/mol. Its IUPAC name is 2-[[11-acetyl-3-oxo-4-(oxolan-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[11-acetyl-3-oxo-4-(oxolan-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
PubChem CID50800484
Molecular FormulaC24H24F2N4O4S2
Molecular Weight534.61 g/mol
Exact Mass534.12
IUPAC Name2-[[11-acetyl-3-oxo-4-(oxolan-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
SMILESCC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4ccc(F)cc4F)n(CC4CCCO4)c(=O)c23)C1
InChIInChI=1S/C24H24F2N4O4S2/c1-13(31)29-7-6-16-19(11-29)36-22-21(16)23(33)30(10-15-3-2-8-34-15)24(28-22)35-12-20(32)27-18-5-4-14(25)9-17(18)26/h4-5,9,15H,2-3,6-8,10-12H2,1H3,(H,27,32)
InChIKeyUEXPTHUIBOMFIY-UHFFFAOYSA-N
XLogP3.55
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

2-[[11-acetyl-3-oxo-4-[[(2S)-oxolan-2-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 93059646
2-[[11-acetyl-3-oxo-4-[[(2S)-oxolan-2-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 93059640
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-chloro-4-fluorophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 46506624
N-(4-chlorophenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 112783015
N-(4-methylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 112783001
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
N-(2,4-difluorophenyl)-2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 4121399
N-[[(2R)-oxolan-2-yl]methyl]-2-[[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 40972916
N-(2-chloro-4-fluorophenyl)-2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 16511230
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[[11-acetyl-3-oxo-4-(oxolan-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide?
The IUPAC name of 2-[[11-acetyl-3-oxo-4-(oxolan-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide (CID 50800484) is 2-[[11-acetyl-3-oxo-4-(oxolan-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide.
What is the SMILES notation for 2-[[11-acetyl-3-oxo-4-(oxolan-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide?
The canonical SMILES for 2-[[11-acetyl-3-oxo-4-(oxolan-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide is CC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4ccc(F)cc4F)n(CC4CCCO4)c(=O)c23)C1.
What is the InChIKey of 2-[[11-acetyl-3-oxo-4-(oxolan-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide?
The InChIKey is UEXPTHUIBOMFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O4S2/c1-13(31)29-7-6-16-19(11-29)36-22-21(16)23(33)30(10-15-3-2-8-34-15)24(28-22)35-12-20(32)27-18-5-4-14(25)9-17(18)26/h4-5,9,15H,2-3,6-8,10-12H2,1H3,(H,27,32).
What are the key properties of 2-[[11-acetyl-3-oxo-4-(oxolan-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide?
2-[[11-acetyl-3-oxo-4-(oxolan-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide has a molecular weight of 534.61 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[11-acetyl-3-oxo-4-(oxolan-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide is sourced from PubChem (CID 50800484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).