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

C20H18N2O5S3 — CID 51678364

IUPACmethyl 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
SMILESCOC(=O)CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccs5)[C@H]34)[C@@H]2C1=O
InChIInChI=1S/C20H18N2O5S3/c1-27-10(23)6-22-18(24)12-7-5-8(13(12)19(22)25)15-11(7)14(9-3-2-4-28-9)16-17(29-15)21-20(26)30-16/h2-4,7-8,11-15H,5-6H2,1H3,(H,21,26)/t7-,8-,11-,12+,13-,14-,15+/m0/s1
InChIKeyGJLOWAWALOHASH-FWNFIOHKSA-N
MW462.57 g/mol
LogP2.14
Rot. Bonds3

About 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

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 (PubChem CID 51678364) has the molecular formula C20H18N2O5S3 and a molecular weight of 462.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID51678364
Molecular FormulaC20H18N2O5S3
Molecular Weight462.57 g/mol
Exact Mass462.04
IUPAC Namemethyl 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
SMILESCOC(=O)CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccs5)[C@H]34)[C@@H]2C1=O
InChIInChI=1S/C20H18N2O5S3/c1-27-10(23)6-22-18(24)12-7-5-8(13(12)19(22)25)15-11(7)14(9-3-2-4-28-9)16-17(29-15)21-20(26)30-16/h2-4,7-8,11-15H,5-6H2,1H3,(H,21,26)/t7-,8-,11-,12+,13-,14-,15+/m0/s1
InChIKeyGJLOWAWALOHASH-FWNFIOHKSA-N
XLogP2.14
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 52.14
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 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 with MolForge

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Related Compounds

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-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
methyl 2-[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]acetate
CID 18861716
methyl 2-[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]acetate
CID 18861723
methyl 2-(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)acetate
CID 18861721
methyl 2-[9-(4-tert-butylphenyl)-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 18861720
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
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
14-(4-methoxyphenyl)-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 16557937
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccs5)[C@H]34)[C@@H]2C1=O.
What is the InChIKey of 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?
The InChIKey is GJLOWAWALOHASH-FWNFIOHKSA-N. The full InChI is InChI=1S/C20H18N2O5S3/c1-27-10(23)6-22-18(24)12-7-5-8(13(12)19(22)25)15-11(7)14(9-3-2-4-28-9)16-17(29-15)21-20(26)30-16/h2-4,7-8,11-15H,5-6H2,1H3,(H,21,26)/t7-,8-,11-,12+,13-,14-,15+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 462.57 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 51678364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).