(17S)-17-[4-(difluoromethoxy)-3-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

C22H13F2NO5S2 — CID 92520903

IUPAC(17S)-17-[4-(difluoromethoxy)-3-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
SMILESCOc1cc([C@H]2C3=C(Sc4[nH]c(=O)sc42)C(=O)c2ccccc2C3=O)ccc1OC(F)F
InChIInChI=1S/C22H13F2NO5S2/c1-29-13-8-9(6-7-12(13)30-21(23)24)14-15-16(26)10-4-2-3-5-11(10)17(27)18(15)31-20-19(14)32-22(28)25-20/h2-8,14,21H,1H3,(H,25,28)/t14-/m0/s1
InChIKeyRSSOPKURCJZHMF-AWEZNQCLSA-N
MW473.48 g/mol
LogP4.62
Rot. Bonds4

About (17S)-17-[4-(difluoromethoxy)-3-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

(17S)-17-[4-(difluoromethoxy)-3-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 92520903) has the molecular formula C22H13F2NO5S2 and a molecular weight of 473.48 g/mol. Its IUPAC name is (17S)-17-[4-(difluoromethoxy)-3-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(17S)-17-[4-(difluoromethoxy)-3-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 CID92520903
Molecular FormulaC22H13F2NO5S2
Molecular Weight473.48 g/mol
Exact Mass473.02
IUPAC Name(17S)-17-[4-(difluoromethoxy)-3-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
SMILESCOc1cc([C@H]2C3=C(Sc4[nH]c(=O)sc42)C(=O)c2ccccc2C3=O)ccc1OC(F)F
InChIInChI=1S/C22H13F2NO5S2/c1-29-13-8-9(6-7-12(13)30-21(23)24)14-15-16(26)10-4-2-3-5-11(10)17(27)18(15)31-20-19(14)32-22(28)25-20/h2-8,14,21H,1H3,(H,25,28)/t14-/m0/s1
InChIKeyRSSOPKURCJZHMF-AWEZNQCLSA-N
XLogP4.62
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (17S)-17-[4-(difluoromethoxy)-3-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 (17S)-17-[4-(difluoromethoxy)-3-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 92520903) is (17S)-17-[4-(difluoromethoxy)-3-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 (17S)-17-[4-(difluoromethoxy)-3-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 (17S)-17-[4-(difluoromethoxy)-3-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 COc1cc([C@H]2C3=C(Sc4[nH]c(=O)sc42)C(=O)c2ccccc2C3=O)ccc1OC(F)F.
What is the InChIKey of (17S)-17-[4-(difluoromethoxy)-3-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 RSSOPKURCJZHMF-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H13F2NO5S2/c1-29-13-8-9(6-7-12(13)30-21(23)24)14-15-16(26)10-4-2-3-5-11(10)17(27)18(15)31-20-19(14)32-22(28)25-20/h2-8,14,21H,1H3,(H,25,28)/t14-/m0/s1.
What are the key properties of (17S)-17-[4-(difluoromethoxy)-3-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?
(17S)-17-[4-(difluoromethoxy)-3-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 473.48 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (17S)-17-[4-(difluoromethoxy)-3-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 92520903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).