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

C27H28N4O4S2 — CID 50800448

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-(4-propan-2-ylphenyl)acetamide
SMILESCC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4ccc(C(C)C)cc4)n(Cc4ccco4)c(=O)c23)C1
InChIInChI=1S/C27H28N4O4S2/c1-16(2)18-6-8-19(9-7-18)28-23(33)15-36-27-29-25-24(26(34)31(27)13-20-5-4-12-35-20)21-10-11-30(17(3)32)14-22(21)37-25/h4-9,12,16H,10-11,13-15H2,1-3H3,(H,28,33)
InChIKeyPXIYVZGYGZPDJD-UHFFFAOYSA-N
MW536.68 g/mol
LogP4.86
Rot. Bonds7

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-(4-propan-2-ylphenyl)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-(4-propan-2-ylphenyl)acetamide (PubChem CID 50800448) has the molecular formula C27H28N4O4S2 and a molecular weight of 536.68 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-(4-propan-2-ylphenyl)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-(4-propan-2-ylphenyl)acetamide
PubChem CID50800448
Molecular FormulaC27H28N4O4S2
Molecular Weight536.68 g/mol
Exact Mass536.16
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-(4-propan-2-ylphenyl)acetamide
SMILESCC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4ccc(C(C)C)cc4)n(Cc4ccco4)c(=O)c23)C1
InChIInChI=1S/C27H28N4O4S2/c1-16(2)18-6-8-19(9-7-18)28-23(33)15-36-27-29-25-24(26(34)31(27)13-20-5-4-12-35-20)21-10-11-30(17(3)32)14-22(21)37-25/h4-9,12,16H,10-11,13-15H2,1-3H3,(H,28,33)
InChIKeyPXIYVZGYGZPDJD-UHFFFAOYSA-N
XLogP4.86
TPSA97.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.68
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4-propan-2-ylphenyl)acetamide with MolForge

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Related Compounds

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-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-(3-methylphenyl)acetamide
CID 50799706
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
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-(4-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 50799847
N-(2-fluorophenyl)-2-[[3-(furan-2-ylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3825058
2-[[3-(furan-2-ylmethyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 50927150
2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 4303075
2-[[3-(furan-2-ylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3786838
2-[[11-(furan-2-ylmethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 31104620
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

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-(4-propan-2-ylphenyl)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-(4-propan-2-ylphenyl)acetamide (CID 50800448) 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-(4-propan-2-ylphenyl)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-(4-propan-2-ylphenyl)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-(4-propan-2-ylphenyl)acetamide is CC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4ccc(C(C)C)cc4)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-(4-propan-2-ylphenyl)acetamide?
The InChIKey is PXIYVZGYGZPDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4S2/c1-16(2)18-6-8-19(9-7-18)28-23(33)15-36-27-29-25-24(26(34)31(27)13-20-5-4-12-35-20)21-10-11-30(17(3)32)14-22(21)37-25/h4-9,12,16H,10-11,13-15H2,1-3H3,(H,28,33).
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-(4-propan-2-ylphenyl)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-(4-propan-2-ylphenyl)acetamide has a molecular weight of 536.68 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 50800448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).