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

C19H16N2O4S4 — CID 18865494

IUPAC2-(13,15-dioxo-6-sulfanylidene-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)acetic acid
SMILESO=C(O)CN1C(=O)C2C3CC(C2C1=O)C1C(c2cccs2)c2sc(=S)[nH]c2SC31
InChIInChI=1S/C19H16N2O4S4/c22-9(23)5-21-17(24)11-6-4-7(12(11)18(21)25)14-10(6)13(8-2-1-3-27-8)15-16(28-14)20-19(26)29-15/h1-3,6-7,10-14H,4-5H2,(H,20,26)(H,22,23)
InChIKeyZVSOFHYNLUMKOT-UHFFFAOYSA-N
MW464.62 g/mol
LogP3.43
Rot. Bonds3

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

2-(13,15-dioxo-6-sulfanylidene-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)acetic acid (PubChem CID 18865494) has the molecular formula C19H16N2O4S4 and a molecular weight of 464.62 g/mol. Its IUPAC name is 2-(13,15-dioxo-6-sulfanylidene-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)acetic acid.

Molecular Properties

Compound Name2-(13,15-dioxo-6-sulfanylidene-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)acetic acid
PubChem CID18865494
Molecular FormulaC19H16N2O4S4
Molecular Weight464.62 g/mol
Exact Mass464.00
IUPAC Name2-(13,15-dioxo-6-sulfanylidene-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)acetic acid
SMILESO=C(O)CN1C(=O)C2C3CC(C2C1=O)C1C(c2cccs2)c2sc(=S)[nH]c2SC31
InChIInChI=1S/C19H16N2O4S4/c22-9(23)5-21-17(24)11-6-4-7(12(11)18(21)25)14-10(6)13(8-2-1-3-27-8)15-16(28-14)20-19(26)29-15/h1-3,6-7,10-14H,4-5H2,(H,20,26)(H,22,23)
InChIKeyZVSOFHYNLUMKOT-UHFFFAOYSA-N
XLogP3.43
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.62
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

2-[9-(2-methylphenyl)-13,15-dioxo-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid
CID 18865504
methyl 2-[(1S,2R,9S,10S,11S,12S,16R)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate
CID 98789648
methyl 2-[(1R,2R,9R,10R,11S,12S,16S)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate
CID 124711125
methyl 2-[(1S,2R,9R,10S,11R,12R,16R)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate
CID 51678364
6-[(1R,2R,9R,10R,11S,12S,16S)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]hexanoic acid
CID 124767107
ethyl 2-(6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)acetate
CID 16557962
ethyl 3-[(1R,2R,9S,10R,11S,12S,16S)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoate
CID 124711820
2-[(1R,2R,9S,10R,11S,12S,16S)-9-(furan-2-yl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid
CID 124767116
ethyl 2-[9-(2-hydroxyphenyl)-13,15-dioxo-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate
CID 18865543
2-[(1R,2S,9S,10R,11S,12S,16S)-9-(4-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid
CID 124769275
2-[(1R,2S,9R,10R,11R,12R,16S)-9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid
CID 98122248
2-[(1S,2S,9R,10S,11R,12R,16S)-9-(4-bromophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid
CID 21481099

Frequently Asked Questions

What is the IUPAC name of 2-(13,15-dioxo-6-sulfanylidene-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)acetic acid?
The IUPAC name of 2-(13,15-dioxo-6-sulfanylidene-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)acetic acid (CID 18865494) is 2-(13,15-dioxo-6-sulfanylidene-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)acetic acid.
What is the SMILES notation for 2-(13,15-dioxo-6-sulfanylidene-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)acetic acid?
The canonical SMILES for 2-(13,15-dioxo-6-sulfanylidene-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)acetic acid is O=C(O)CN1C(=O)C2C3CC(C2C1=O)C1C(c2cccs2)c2sc(=S)[nH]c2SC31.
What is the InChIKey of 2-(13,15-dioxo-6-sulfanylidene-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)acetic acid?
The InChIKey is ZVSOFHYNLUMKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4S4/c22-9(23)5-21-17(24)11-6-4-7(12(11)18(21)25)14-10(6)13(8-2-1-3-27-8)15-16(28-14)20-19(26)29-15/h1-3,6-7,10-14H,4-5H2,(H,20,26)(H,22,23).
What are the key properties of 2-(13,15-dioxo-6-sulfanylidene-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)acetic acid?
2-(13,15-dioxo-6-sulfanylidene-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)acetic acid has a molecular weight of 464.62 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(13,15-dioxo-6-sulfanylidene-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)acetic acid is sourced from PubChem (CID 18865494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).