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

C22H20N2O4S3 — CID 18865504

IUPAC2-[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
SMILESCc1ccccc1C1c2sc(=S)[nH]c2SC2C3CC(C4C(=O)N(CC(=O)O)C(=O)C34)C12
InChIInChI=1S/C22H20N2O4S3/c1-8-4-2-3-5-9(8)13-14-10-6-11(17(14)30-19-18(13)31-22(29)23-19)16-15(10)20(27)24(21(16)28)7-12(25)26/h2-5,10-11,13-17H,6-7H2,1H3,(H,23,29)(H,25,26)
InChIKeyMHLRYIBVMUPMKP-UHFFFAOYSA-N
MW472.61 g/mol
LogP3.67
Rot. Bonds3

About 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

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 (PubChem CID 18865504) has the molecular formula C22H20N2O4S3 and a molecular weight of 472.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID18865504
Molecular FormulaC22H20N2O4S3
Molecular Weight472.61 g/mol
Exact Mass472.06
IUPAC Name2-[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
SMILESCc1ccccc1C1c2sc(=S)[nH]c2SC2C3CC(C4C(=O)N(CC(=O)O)C(=O)C34)C12
InChIInChI=1S/C22H20N2O4S3/c1-8-4-2-3-5-9(8)13-14-10-6-11(17(14)30-19-18(13)31-22(29)23-19)16-15(10)20(27)24(21(16)28)7-12(25)26/h2-5,10-11,13-17H,6-7H2,1H3,(H,23,29)(H,25,26)
InChIKeyMHLRYIBVMUPMKP-UHFFFAOYSA-N
XLogP3.67
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 ≤ 53.67
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'}

Analyze 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 with MolForge

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Related Compounds

2-[(1R,2R,9S,10R,11S,12S,16R)-9-(2-methylphenyl)-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 99733945
3-[(1S,2R,9S,10S,11S,12R,16R)-9-(2-methylphenyl)-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]propanoic acid
CID 98682984
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-(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
4-[(1S,2R,9R,10S,11S,12S,16R)-9-(2-methylphenyl)-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]butanoic acid
CID 124711948
ethyl 2-[9-(2,3-dichlorophenyl)-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 18865547
2-[(10S)-9-(2-methylphenyl)-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]propanoic acid
CID 43842150
(2S)-2-[(1S,2R,9S,10S,11S,12S,16R)-9-(2-methylphenyl)-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]propanoic acid
CID 124932525
2-[(1R,2S,9S,10R,11S,12S,16S)-9-(1H-indol-3-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 124762623
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
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
(10S)-9-(2-methylphenyl)-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 43842138

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1C1c2sc(=S)[nH]c2SC2C3CC(C4C(=O)N(CC(=O)O)C(=O)C34)C12.
What is the InChIKey of 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?
The InChIKey is MHLRYIBVMUPMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S3/c1-8-4-2-3-5-9(8)13-14-10-6-11(17(14)30-19-18(13)31-22(29)23-19)16-15(10)20(27)24(21(16)28)7-12(25)26/h2-5,10-11,13-17H,6-7H2,1H3,(H,23,29)(H,25,26).
What are the key properties of 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?
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 has a molecular weight of 472.61 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18865504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).