(17R)-17-(4-methoxyphenyl)-11,15-dithia-13-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,14-trione

C21H13NO4S2 — CID 39840503

IUPAC(17R)-17-(4-methoxyphenyl)-11,15-dithia-13-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,14-trione
SMILESCOc1ccc([C@@H]2C3=C(Sc4[nH]c(=O)sc42)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C21H13NO4S2/c1-26-11-8-6-10(7-9-11)14-15-16(23)12-4-2-3-5-13(12)17(24)18(15)27-20-19(14)28-21(25)22-20/h2-9,14H,1H3,(H,22,25)/t14-/m1/s1
InChIKeyLEDNGVMKAKHNRV-CQSZACIVSA-N
MW407.47 g/mol
LogP4.02
Rot. Bonds2

About (17R)-17-(4-methoxyphenyl)-11,15-dithia-13-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,14-trione

(17R)-17-(4-methoxyphenyl)-11,15-dithia-13-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,14-trione (PubChem CID 39840503) has the molecular formula C21H13NO4S2 and a molecular weight of 407.47 g/mol. Its IUPAC name is (17R)-17-(4-methoxyphenyl)-11,15-dithia-13-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,14-trione.

Molecular Properties

Compound Name(17R)-17-(4-methoxyphenyl)-11,15-dithia-13-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,14-trione
PubChem CID39840503
Molecular FormulaC21H13NO4S2
Molecular Weight407.47 g/mol
Exact Mass407.03
IUPAC Name(17R)-17-(4-methoxyphenyl)-11,15-dithia-13-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,14-trione
SMILESCOc1ccc([C@@H]2C3=C(Sc4[nH]c(=O)sc42)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C21H13NO4S2/c1-26-11-8-6-10(7-9-11)14-15-16(23)12-4-2-3-5-13(12)17(24)18(15)27-20-19(14)28-21(25)22-20/h2-9,14H,1H3,(H,22,25)/t14-/m1/s1
InChIKeyLEDNGVMKAKHNRV-CQSZACIVSA-N
XLogP4.02
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (17R)-17-(4-methoxyphenyl)-11,15-dithia-13-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,14-trione?
The IUPAC name of (17R)-17-(4-methoxyphenyl)-11,15-dithia-13-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,14-trione (CID 39840503) is (17R)-17-(4-methoxyphenyl)-11,15-dithia-13-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,14-trione.
What is the SMILES notation for (17R)-17-(4-methoxyphenyl)-11,15-dithia-13-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,14-trione?
The canonical SMILES for (17R)-17-(4-methoxyphenyl)-11,15-dithia-13-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,14-trione is COc1ccc([C@@H]2C3=C(Sc4[nH]c(=O)sc42)C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of (17R)-17-(4-methoxyphenyl)-11,15-dithia-13-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,14-trione?
The InChIKey is LEDNGVMKAKHNRV-CQSZACIVSA-N. The full InChI is InChI=1S/C21H13NO4S2/c1-26-11-8-6-10(7-9-11)14-15-16(23)12-4-2-3-5-13(12)17(24)18(15)27-20-19(14)28-21(25)22-20/h2-9,14H,1H3,(H,22,25)/t14-/m1/s1.
What are the key properties of (17R)-17-(4-methoxyphenyl)-11,15-dithia-13-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,14-trione?
(17R)-17-(4-methoxyphenyl)-11,15-dithia-13-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,14-trione has a molecular weight of 407.47 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (17R)-17-(4-methoxyphenyl)-11,15-dithia-13-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,14-trione is sourced from PubChem (CID 39840503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).