(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

C27H24N2O3S2 — CID 124712004

IUPAC(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
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@H]2[C@@H](c3ccccc3C)c3sc(=O)[nH]c3S[C@@H]42)cc1
InChIInChI=1S/C27H24N2O3S2/c1-12-7-9-14(10-8-12)29-25(30)20-16-11-17(21(20)26(29)31)22-19(16)18(15-6-4-3-5-13(15)2)23-24(33-22)28-27(32)34-23/h3-10,16-22H,11H2,1-2H3,(H,28,32)/t16-,17-,18-,19+,20+,21-,22+/m1/s1
InChIKeyVCYGCBBCDCTNDH-HRXWASAYSA-N
MW488.63 g/mol
LogP4.73
Rot. Bonds2

About (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

(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 (PubChem CID 124712004) has the molecular formula C27H24N2O3S2 and a molecular weight of 488.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124712004
Molecular FormulaC27H24N2O3S2
Molecular Weight488.63 g/mol
Exact Mass488.12
IUPAC Name(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
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@H]2[C@@H](c3ccccc3C)c3sc(=O)[nH]c3S[C@@H]42)cc1
InChIInChI=1S/C27H24N2O3S2/c1-12-7-9-14(10-8-12)29-25(30)20-16-11-17(21(20)26(29)31)22-19(16)18(15-6-4-3-5-13(15)2)23-24(33-22)28-27(32)34-23/h3-10,16-22H,11H2,1-2H3,(H,28,32)/t16-,17-,18-,19+,20+,21-,22+/m1/s1
InChIKeyVCYGCBBCDCTNDH-HRXWASAYSA-N
XLogP4.73
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
14-(4-fluorophenyl)-9-(2-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 16558009
(1R,11S)-14-(4-chlorophenyl)-9-(2-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 176535676
(1R,2S,9S,10S,11S,12R,16S)-14-(4-chlorophenyl)-9-(2-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 35581476
(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,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
(9S)-14-(4-methylphenyl)-9-(2-phenylmethoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 78579230
(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,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-fluorophenyl)-9-(2-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 98176334
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@H]2[C@@H](c3ccccc3C)c3sc(=O)[nH]c3S[C@@H]42)cc1.
What is the InChIKey of (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?
The InChIKey is VCYGCBBCDCTNDH-HRXWASAYSA-N. The full InChI is InChI=1S/C27H24N2O3S2/c1-12-7-9-14(10-8-12)29-25(30)20-16-11-17(21(20)26(29)31)22-19(16)18(15-6-4-3-5-13(15)2)23-24(33-22)28-27(32)34-23/h3-10,16-22H,11H2,1-2H3,(H,28,32)/t16-,17-,18-,19+,20+,21-,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 488.63 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124712004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).