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-(2-methyl-3-pyridinyl)acetamide

C24H23N5O4S2 — CID 163184874

IUPAC2-[[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-(2-methyl-3-pyridinyl)acetamide
SMILESCC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4cccnc4C)n(Cc4ccco4)c(=O)c23)C1
InChIInChI=1S/C24H23N5O4S2/c1-14-18(6-3-8-25-14)26-20(31)13-34-24-27-22-21(23(32)29(24)11-16-5-4-10-33-16)17-7-9-28(15(2)30)12-19(17)35-22/h3-6,8,10H,7,9,11-13H2,1-2H3,(H,26,31)
InChIKeyPQYXGDZAWKQEEM-UHFFFAOYSA-N
MW509.61 g/mol
LogP3.44
Rot. Bonds6

About 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-(2-methyl-3-pyridinyl)acetamide

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-(2-methyl-3-pyridinyl)acetamide (PubChem CID 163184874) has the molecular formula C24H23N5O4S2 and a molecular weight of 509.61 g/mol. Its IUPAC name is 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-(2-methyl-3-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[[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-(2-methyl-3-pyridinyl)acetamide
PubChem CID163184874
Molecular FormulaC24H23N5O4S2
Molecular Weight509.61 g/mol
Exact Mass509.12
IUPAC Name2-[[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-(2-methyl-3-pyridinyl)acetamide
SMILESCC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4cccnc4C)n(Cc4ccco4)c(=O)c23)C1
InChIInChI=1S/C24H23N5O4S2/c1-14-18(6-3-8-25-14)26-20(31)13-34-24-27-22-21(23(32)29(24)11-16-5-4-10-33-16)17-7-9-28(15(2)30)12-19(17)35-22/h3-6,8,10H,7,9,11-13H2,1-2H3,(H,26,31)
InChIKeyPQYXGDZAWKQEEM-UHFFFAOYSA-N
XLogP3.44
TPSA110.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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-(2-methyl-3-pyridinyl)acetamide with MolForge

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Launch Full Analysis

Related Compounds

Thiophene-2-carboxylic acid {[(cyclopentylcarbamoyl-pyridin-3-yl-methyl)-furan-2-ylmethyl-carbamoyl]-methyl}-amide
CID 650746
2-(1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)pyridine-3-carboxamide
CID 1243722
N-(furan-2-ylmethyl)-2-phenyl-2-[pyridin-3-yl-(2-thiophen-2-ylacetyl)amino]acetamide
CID 3216731
N-(furan-2-ylmethyl)-2-((7-methyl-4-oxo-3-phenyl-3,4,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)thio)acetamide
CID 3658218
2-{[7-Acetyl-3-(2-furylmethyl)-4-oxo-3,4,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-D]pyrimidin-2-YL]sulfanyl}-N-phenylacetamide
CID 50799880
Thiophene-2-carboxylic acid {[(cyclohexylcarbamoyl-pyridin-3-yl-methyl)-furan-2-ylmethyl-carbamoyl]-methyl}-amide
CID 3211279
N-(furan-2-ylmethyl)-6-[4-oxo-2-(pyridin-4-ylmethylsulfanyl)quinazolin-3-yl]hexanamide
CID 3244812
5-{[(Furan-2-YL)methyl][(3-methylthiophen-2-YL)methyl]amino}-2-methanesulfonyl-N-(2-methylphenyl)pyrimidine-4-carboxamide
CID 16014774
5-(furan-2-yl)-2-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 16331279
7-(Furan-2-ylmethylamino)-3-(quinolin-8-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 137636840
Thiophene-2-carboxylic acid {[(cyclohexylcarbamoyl-pyridin-4-yl-methyl)-furan-2-ylmethyl-carbamoyl]-methyl}-amide
CID 3211264
4-{[(2,5-Difluorophenyl)methyl]sulfanyl}-5-[(furan-2-yl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 71802767

Frequently Asked Questions

What is the IUPAC name of 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-(2-methyl-3-pyridinyl)acetamide?
The IUPAC name of 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-(2-methyl-3-pyridinyl)acetamide (CID 163184874) is 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-(2-methyl-3-pyridinyl)acetamide.
What is the SMILES notation for 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-(2-methyl-3-pyridinyl)acetamide?
The canonical SMILES for 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-(2-methyl-3-pyridinyl)acetamide is CC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4cccnc4C)n(Cc4ccco4)c(=O)c23)C1.
What is the InChIKey of 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-(2-methyl-3-pyridinyl)acetamide?
The InChIKey is PQYXGDZAWKQEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4S2/c1-14-18(6-3-8-25-14)26-20(31)13-34-24-27-22-21(23(32)29(24)11-16-5-4-10-33-16)17-7-9-28(15(2)30)12-19(17)35-22/h3-6,8,10H,7,9,11-13H2,1-2H3,(H,26,31).
What are the key properties of 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-(2-methyl-3-pyridinyl)acetamide?
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-(2-methyl-3-pyridinyl)acetamide has a molecular weight of 509.61 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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-(2-methyl-3-pyridinyl)acetamide is sourced from PubChem (CID 163184874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).