(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

C24H20N2O3S3 — CID 99985320

IUPAC(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
SMILESCc1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@@H]([C@H]5Sc6[nH]c(=O)sc6[C@H](c6cccs6)[C@H]45)[C@@H]3C2=O)cc1
InChIInChI=1S/C24H20N2O3S3/c1-10-4-6-11(7-5-10)26-22(27)16-12-9-13(17(16)23(26)28)19-15(12)18(14-3-2-8-30-14)20-21(31-19)25-24(29)32-20/h2-8,12-13,15-19H,9H2,1H3,(H,25,29)/t12-,13-,15+,16-,17+,18-,19-/m1/s1
InChIKeyUCNBVVAYWYZUQQ-IHLHHUONSA-N
MW480.64 g/mol
LogP4.48
Rot. Bonds2

About (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

(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 (PubChem CID 99985320) has the molecular formula C24H20N2O3S3 and a molecular weight of 480.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99985320
Molecular FormulaC24H20N2O3S3
Molecular Weight480.64 g/mol
Exact Mass480.06
IUPAC Name(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
SMILESCc1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@@H]([C@H]5Sc6[nH]c(=O)sc6[C@H](c6cccs6)[C@H]45)[C@@H]3C2=O)cc1
InChIInChI=1S/C24H20N2O3S3/c1-10-4-6-11(7-5-10)26-22(27)16-12-9-13(17(16)23(26)28)19-15(12)18(14-3-2-8-30-14)20-21(31-19)25-24(29)32-20/h2-8,12-13,15-19H,9H2,1H3,(H,25,29)/t12-,13-,15+,16-,17+,18-,19-/m1/s1
InChIKeyUCNBVVAYWYZUQQ-IHLHHUONSA-N
XLogP4.48
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.64
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
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
(1S,2R,9S,10R,11S,12S,16S)-9,14-bis(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 99992214
(1R,2S,9R,10R,11R,12R,16S)-9,14-bis(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 98062919
(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
(1R,2S,9S,10S,11S,12S,16S)-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 124712004
(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
(1R,11S)-14-(4-methylphenyl)-9-(4-phenylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 176535659
(1R,11S)-9-(4-fluorophenyl)-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 43849222
(1R,2R,9S,10R,11R,12R,16S)-14-(4-chlorophenyl)-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 98151940
(1R,2R,9S,10R,11S,12S,16S)-9-(4-hydroxyphenyl)-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 124816496

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@@H]([C@H]5Sc6[nH]c(=O)sc6[C@H](c6cccs6)[C@H]45)[C@@H]3C2=O)cc1.
What is the InChIKey of (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?
The InChIKey is UCNBVVAYWYZUQQ-IHLHHUONSA-N. The full InChI is InChI=1S/C24H20N2O3S3/c1-10-4-6-11(7-5-10)26-22(27)16-12-9-13(17(16)23(26)28)19-15(12)18(14-3-2-8-30-14)20-21(31-19)25-24(29)32-20/h2-8,12-13,15-19H,9H2,1H3,(H,25,29)/t12-,13-,15+,16-,17+,18-,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 480.64 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99985320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).