2-(13,15-dioxo-9-phenyl-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)propanoic acid

C22H20N2O4S3 — CID 18865556

IUPAC2-(13,15-dioxo-9-phenyl-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)propanoic acid
SMILESCC(C(=O)O)N1C(=O)C2C3CC(C2C1=O)C1C(c2ccccc2)c2sc(=S)[nH]c2SC31
InChIInChI=1S/C22H20N2O4S3/c1-8(21(27)28)24-19(25)14-10-7-11(15(14)20(24)26)16-13(10)12(9-5-3-2-4-6-9)17-18(30-16)23-22(29)31-17/h2-6,8,10-16H,7H2,1H3,(H,23,29)(H,27,28)
InChIKeyVOJVGAMGEXONCJ-UHFFFAOYSA-N
MW472.61 g/mol
LogP3.75
Rot. Bonds3

About 2-(13,15-dioxo-9-phenyl-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)propanoic acid

2-(13,15-dioxo-9-phenyl-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)propanoic acid (PubChem CID 18865556) has the molecular formula C22H20N2O4S3 and a molecular weight of 472.61 g/mol. Its IUPAC name is 2-(13,15-dioxo-9-phenyl-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)propanoic acid.

Molecular Properties

Compound Name2-(13,15-dioxo-9-phenyl-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)propanoic acid
PubChem CID18865556
Molecular FormulaC22H20N2O4S3
Molecular Weight472.61 g/mol
Exact Mass472.06
IUPAC Name2-(13,15-dioxo-9-phenyl-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)propanoic acid
SMILESCC(C(=O)O)N1C(=O)C2C3CC(C2C1=O)C1C(c2ccccc2)c2sc(=S)[nH]c2SC31
InChIInChI=1S/C22H20N2O4S3/c1-8(21(27)28)24-19(25)14-10-7-11(15(14)20(24)26)16-13(10)12(9-5-3-2-4-6-9)17-18(30-16)23-22(29)31-17/h2-6,8,10-16H,7H2,1H3,(H,23,29)(H,27,28)
InChIKeyVOJVGAMGEXONCJ-UHFFFAOYSA-N
XLogP3.75
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(13,15-dioxo-9-phenyl-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)propanoic acid?
The IUPAC name of 2-(13,15-dioxo-9-phenyl-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)propanoic acid (CID 18865556) is 2-(13,15-dioxo-9-phenyl-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)propanoic acid.
What is the SMILES notation for 2-(13,15-dioxo-9-phenyl-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)propanoic acid?
The canonical SMILES for 2-(13,15-dioxo-9-phenyl-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)propanoic acid is CC(C(=O)O)N1C(=O)C2C3CC(C2C1=O)C1C(c2ccccc2)c2sc(=S)[nH]c2SC31.
What is the InChIKey of 2-(13,15-dioxo-9-phenyl-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)propanoic acid?
The InChIKey is VOJVGAMGEXONCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S3/c1-8(21(27)28)24-19(25)14-10-7-11(15(14)20(24)26)16-13(10)12(9-5-3-2-4-6-9)17-18(30-16)23-22(29)31-17/h2-6,8,10-16H,7H2,1H3,(H,23,29)(H,27,28).
What are the key properties of 2-(13,15-dioxo-9-phenyl-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)propanoic acid?
2-(13,15-dioxo-9-phenyl-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)propanoic acid has a molecular weight of 472.61 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(13,15-dioxo-9-phenyl-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)propanoic acid is sourced from PubChem (CID 18865556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).