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

C21H20N2O5S3 — CID 16557962

IUPACethyl 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
SMILESCCOC(=O)CN1C(=O)C2C3CC(C2C1=O)C1C(c2cccs2)c2sc(=O)[nH]c2SC31
InChIInChI=1S/C21H20N2O5S3/c1-2-28-11(24)7-23-19(25)13-8-6-9(14(13)20(23)26)16-12(8)15(10-4-3-5-29-10)17-18(30-16)22-21(27)31-17/h3-5,8-9,12-16H,2,6-7H2,1H3,(H,22,27)
InChIKeyWAVVITOPDAGJBQ-UHFFFAOYSA-N
MW476.60 g/mol
LogP2.53
Rot. Bonds4

About 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

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 (PubChem CID 16557962) has the molecular formula C21H20N2O5S3 and a molecular weight of 476.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID16557962
Molecular FormulaC21H20N2O5S3
Molecular Weight476.60 g/mol
Exact Mass476.05
IUPAC Nameethyl 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
SMILESCCOC(=O)CN1C(=O)C2C3CC(C2C1=O)C1C(c2cccs2)c2sc(=O)[nH]c2SC31
InChIInChI=1S/C21H20N2O5S3/c1-2-28-11(24)7-23-19(25)13-8-6-9(14(13)20(23)26)16-12(8)15(10-4-3-5-29-10)17-18(30-16)22-21(27)31-17/h3-5,8-9,12-16H,2,6-7H2,1H3,(H,22,27)
InChIKeyWAVVITOPDAGJBQ-UHFFFAOYSA-N
XLogP2.53
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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
ethyl 2-[6,13,15-trioxo-9-(3-phenoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate
CID 18861978
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-[(1R,2S,9R,10R,11S,12S,16S)-9-(3,4-dimethoxyphenyl)-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]acetate
CID 124769863
ethyl 2-[(1R,2S,9S,10R,11S,12S,16S)-9-(3,4-dimethoxyphenyl)-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]acetate
CID 124769864
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
ethyl 2-[9-(3-ethoxy-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]acetate
CID 18861689
(1R,2R,9S,10S,11S,12R,16R)-14-(4-methylphenyl)-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 99985320
ethyl 3-[(1R,2R,9R,10R,11S,12S,16S)-6,13,15-trioxo-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoate
CID 124712239

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CN1C(=O)C2C3CC(C2C1=O)C1C(c2cccs2)c2sc(=O)[nH]c2SC31.
What is the InChIKey of 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?
The InChIKey is WAVVITOPDAGJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S3/c1-2-28-11(24)7-23-19(25)13-8-6-9(14(13)20(23)26)16-12(8)15(10-4-3-5-29-10)17-18(30-16)22-21(27)31-17/h3-5,8-9,12-16H,2,6-7H2,1H3,(H,22,27).
What are the key properties of 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?
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 has a molecular weight of 476.60 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 16557962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).