(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

C26H22N2O4S2 — CID 124816496

IUPAC(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
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@@H]2[C@@H](c3ccc(O)cc3)c3sc(=O)[nH]c3S[C@H]42)cc1
InChIInChI=1S/C26H22N2O4S2/c1-11-2-6-13(7-3-11)28-24(30)19-15-10-16(20(19)25(28)31)21-18(15)17(12-4-8-14(29)9-5-12)22-23(33-21)27-26(32)34-22/h2-9,15-21,29H,10H2,1H3,(H,27,32)/t15-,16-,17-,18-,19+,20-,21-/m1/s1
InChIKeyPPUFKTPRGYIQNU-CJAFCWQJSA-N
MW490.61 g/mol
LogP4.13
Rot. Bonds2

About (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

(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 (PubChem CID 124816496) has the molecular formula C26H22N2O4S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124816496
Molecular FormulaC26H22N2O4S2
Molecular Weight490.61 g/mol
Exact Mass490.10
IUPAC Name(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
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@@H]2[C@@H](c3ccc(O)cc3)c3sc(=O)[nH]c3S[C@H]42)cc1
InChIInChI=1S/C26H22N2O4S2/c1-11-2-6-13(7-3-11)28-24(30)19-15-10-16(20(19)25(28)31)21-18(15)17(12-4-8-14(29)9-5-12)22-23(33-21)27-26(32)34-22/h2-9,15-21,29H,10H2,1H3,(H,27,32)/t15-,16-,17-,18-,19+,20-,21-/m1/s1
InChIKeyPPUFKTPRGYIQNU-CJAFCWQJSA-N
XLogP4.13
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 54.13
H-Bond Donors ≤ 52
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,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 with MolForge

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Related Compounds

(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
(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,10S,11R,12S,16R)-14-(4-fluorophenyl)-9-(4-hydroxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 99729421
(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,9R,10R,11S,12S,16S)-14-(4-chlorophenyl)-9-(4-hydroxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 124720309
(1R,2S,9S,10R,11R,12S,16R)-9-(4-hydroxyphenyl)-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 99729471
(1R,2R,9R,10R,11S,12R,16R)-9-(4-hydroxyphenyl)-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 99984262
(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,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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@@H]2[C@@H](c3ccc(O)cc3)c3sc(=O)[nH]c3S[C@H]42)cc1.
What is the InChIKey of (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?
The InChIKey is PPUFKTPRGYIQNU-CJAFCWQJSA-N. The full InChI is InChI=1S/C26H22N2O4S2/c1-11-2-6-13(7-3-11)28-24(30)19-15-10-16(20(19)25(28)31)21-18(15)17(12-4-8-14(29)9-5-12)22-23(33-21)27-26(32)34-22/h2-9,15-21,29H,10H2,1H3,(H,27,32)/t15-,16-,17-,18-,19+,20-,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 490.61 g/mol, XLogP of 4.13, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124816496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).