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

C24H20N2O4S3 — CID 16557937

IUPAC14-(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
SMILESCOc1ccc(N2C(=O)C3C4CC(C3C2=O)C2C(c3cccs3)c3sc(=O)[nH]c3SC42)cc1
InChIInChI=1S/C24H20N2O4S3/c1-30-11-6-4-10(5-7-11)26-22(27)16-12-9-13(17(16)23(26)28)19-15(12)18(14-3-2-8-31-14)20-21(32-19)25-24(29)33-20/h2-8,12-13,15-19H,9H2,1H3,(H,25,29)
InChIKeyOXKPUSXFCNYCNJ-UHFFFAOYSA-N
MW496.64 g/mol
LogP4.18
Rot. Bonds3

About 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

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 (PubChem CID 16557937) has the molecular formula C24H20N2O4S3 and a molecular weight of 496.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-(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
PubChem CID16557937
Molecular FormulaC24H20N2O4S3
Molecular Weight496.64 g/mol
Exact Mass496.06
IUPAC Name14-(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
SMILESCOc1ccc(N2C(=O)C3C4CC(C3C2=O)C2C(c3cccs3)c3sc(=O)[nH]c3SC42)cc1
InChIInChI=1S/C24H20N2O4S3/c1-30-11-6-4-10(5-7-11)26-22(27)16-12-9-13(17(16)23(26)28)19-15(12)18(14-3-2-8-31-14)20-21(32-19)25-24(29)33-20/h2-8,12-13,15-19H,9H2,1H3,(H,25,29)
InChIKeyOXKPUSXFCNYCNJ-UHFFFAOYSA-N
XLogP4.18
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(1R,2S,9S,10R,11R,12R,16S)-14-(4-fluorophenyl)-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 98156836
(9S)-14-(4-chlorophenyl)-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 103596805
(1S,2R,9R,10R,11S,12S,16S)-9-(4-methoxyphenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 124711793
(1R,2R,9R,10S,11S,12S,16R)-9-(2-hydroxyphenyl)-14-(4-methoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 19250831
(1S,2R,9R,10S,11S,12S,16S)-9-(4-methoxyphenyl)-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 124816951
(1R,2S,9R,10R,11R,12R,16S)-14-(4-methoxyphenyl)-9-(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 98151929
(1R,2R,9S,10R,11S,12S,16S)-9-(4-fluorophenyl)-14-(4-methoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 129427848
(1S,2R,9R,10R,11S,12S,16S)-14-(4-chlorophenyl)-9-(4-methoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 124825449
(1S,2R,9R,10S,11R,12S,16R)-9-(4-hydroxyphenyl)-14-(4-methoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 51707198
(1R,2R,9R,10S,11S,12S,16R)-9-(4-tert-butylphenyl)-14-(4-methoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 19250826
(1R,2R,9S,10R,11S,12S,16S)-9-thiophen-2-yl-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 124767084

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(N2C(=O)C3C4CC(C3C2=O)C2C(c3cccs3)c3sc(=O)[nH]c3SC42)cc1.
What is the InChIKey of 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?
The InChIKey is OXKPUSXFCNYCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4S3/c1-30-11-6-4-10(5-7-11)26-22(27)16-12-9-13(17(16)23(26)28)19-15(12)18(14-3-2-8-31-14)20-21(32-19)25-24(29)33-20/h2-8,12-13,15-19H,9H2,1H3,(H,25,29).
What are the key properties of 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?
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 has a molecular weight of 496.64 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 16557937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).