(1S,2R,9S,10S,11S,12S,16R)-9-(2-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

C26H22N2O4S2 — CID 124832604

IUPAC(1S,2R,9S,10S,11S,12S,16R)-9-(2-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
SMILESCOc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]34)[C@@H]12
InChIInChI=1S/C26H22N2O4S2/c1-32-16-10-6-5-9-13(16)17-18-14-11-15(21(18)33-23-22(17)34-26(31)27-23)20-19(14)24(29)28(25(20)30)12-7-3-2-4-8-12/h2-10,14-15,17-21H,11H2,1H3,(H,27,31)/t14-,15+,17-,18+,19+,20+,21-/m1/s1
InChIKeyBHJSDCOHXOKJEQ-OPJUNPOJSA-N
MW490.61 g/mol
LogP4.12
Rot. Bonds3

About (1S,2R,9S,10S,11S,12S,16R)-9-(2-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

(1S,2R,9S,10S,11S,12S,16R)-9-(2-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 (PubChem CID 124832604) has the molecular formula C26H22N2O4S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is (1S,2R,9S,10S,11S,12S,16R)-9-(2-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.

Molecular Properties

Compound Name(1S,2R,9S,10S,11S,12S,16R)-9-(2-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
PubChem CID124832604
Molecular FormulaC26H22N2O4S2
Molecular Weight490.61 g/mol
Exact Mass490.10
IUPAC Name(1S,2R,9S,10S,11S,12S,16R)-9-(2-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
SMILESCOc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]34)[C@@H]12
InChIInChI=1S/C26H22N2O4S2/c1-32-16-10-6-5-9-13(16)17-18-14-11-15(21(18)33-23-22(17)34-26(31)27-23)20-19(14)24(29)28(25(20)30)12-7-3-2-4-8-12/h2-10,14-15,17-21H,11H2,1H3,(H,27,31)/t14-,15+,17-,18+,19+,20+,21-/m1/s1
InChIKeyBHJSDCOHXOKJEQ-OPJUNPOJSA-N
XLogP4.12
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 54.12
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 (1S,2R,9S,10S,11S,12S,16R)-9-(2-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 with MolForge

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Related Compounds

(1R,2S,9R,10R,11R,12R,16S)-9-(3,4-dimethoxyphenyl)-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 98151979
(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
3-[(1S,2R,9R,10S,11S,12S,16S)-9-(2-methoxyphenyl)-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]propanoic acid
CID 124711322
(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
N-phenyl-2-[2-[(1R,2R,9R,10R,11S,12S,16R)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide
CID 19253376
(1R,11S)-9,14-diphenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 43849568
(1R,11S)-9-[2-[(4-chlorophenyl)methoxy]phenyl]-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 43849604
(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
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
6-[(1R,2R,9R,10R,11R,12R,16S)-9-(2-methoxyphenyl)-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]hexanoic acid
CID 98176493
(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
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,9S,10S,11S,12S,16R)-9-(2-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?
The IUPAC name of (1S,2R,9S,10S,11S,12S,16R)-9-(2-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 124832604) is (1S,2R,9S,10S,11S,12S,16R)-9-(2-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.
What is the SMILES notation for (1S,2R,9S,10S,11S,12S,16R)-9-(2-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?
The canonical SMILES for (1S,2R,9S,10S,11S,12S,16R)-9-(2-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 is COc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]34)[C@@H]12.
What is the InChIKey of (1S,2R,9S,10S,11S,12S,16R)-9-(2-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?
The InChIKey is BHJSDCOHXOKJEQ-OPJUNPOJSA-N. The full InChI is InChI=1S/C26H22N2O4S2/c1-32-16-10-6-5-9-13(16)17-18-14-11-15(21(18)33-23-22(17)34-26(31)27-23)20-19(14)24(29)28(25(20)30)12-7-3-2-4-8-12/h2-10,14-15,17-21H,11H2,1H3,(H,27,31)/t14-,15+,17-,18+,19+,20+,21-/m1/s1.
What are the key properties of (1S,2R,9S,10S,11S,12S,16R)-9-(2-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?
(1S,2R,9S,10S,11S,12S,16R)-9-(2-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 has a molecular weight of 490.61 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,9S,10S,11S,12S,16R)-9-(2-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 is sourced from PubChem (CID 124832604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).