(12S)-8-(4-fluorophenyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione;sulfane

C19H16F4N2O3S2 — CID 165014099

IUPAC(12S)-8-(4-fluorophenyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione;sulfane
SMILESCO[C@@H]1CSc2c(-c3ccc(F)cc3)c(C(F)(F)F)cc3c(=O)[nH]c(=O)n(c23)C1.S
InChIInChI=1S/C19H14F4N2O3S.H2S/c1-28-11-7-25-15-12(17(26)24-18(25)27)6-13(19(21,22)23)14(16(15)29-8-11)9-2-4-10(20)5-3-9;/h2-6,11H,7-8H2,1H3,(H,24,26,27);1H2/t11-;/m0./s1
InChIKeyKDMHBTIALGWDTH-MERQFXBCSA-N
MW460.47 g/mol
LogP3.75
Rot. Bonds2

About (12S)-8-(4-fluorophenyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione;sulfane

(12S)-8-(4-fluorophenyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione;sulfane (PubChem CID 165014099) has the molecular formula C19H16F4N2O3S2 and a molecular weight of 460.47 g/mol. Its IUPAC name is (12S)-8-(4-fluorophenyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione;sulfane.

Molecular Properties

Compound Name(12S)-8-(4-fluorophenyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione;sulfane
PubChem CID165014099
Molecular FormulaC19H16F4N2O3S2
Molecular Weight460.47 g/mol
Exact Mass460.05
IUPAC Name(12S)-8-(4-fluorophenyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione;sulfane
SMILESCO[C@@H]1CSc2c(-c3ccc(F)cc3)c(C(F)(F)F)cc3c(=O)[nH]c(=O)n(c23)C1.S
InChIInChI=1S/C19H14F4N2O3S.H2S/c1-28-11-7-25-15-12(17(26)24-18(25)27)6-13(19(21,22)23)14(16(15)29-8-11)9-2-4-10(20)5-3-9;/h2-6,11H,7-8H2,1H3,(H,24,26,27);1H2/t11-;/m0./s1
InChIKeyKDMHBTIALGWDTH-MERQFXBCSA-N
XLogP3.75
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (12S)-8-(4-fluorophenyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione;sulfane?
The IUPAC name of (12S)-8-(4-fluorophenyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione;sulfane (CID 165014099) is (12S)-8-(4-fluorophenyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione;sulfane.
What is the SMILES notation for (12S)-8-(4-fluorophenyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione;sulfane?
The canonical SMILES for (12S)-8-(4-fluorophenyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione;sulfane is CO[C@@H]1CSc2c(-c3ccc(F)cc3)c(C(F)(F)F)cc3c(=O)[nH]c(=O)n(c23)C1.S.
What is the InChIKey of (12S)-8-(4-fluorophenyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione;sulfane?
The InChIKey is KDMHBTIALGWDTH-MERQFXBCSA-N. The full InChI is InChI=1S/C19H14F4N2O3S.H2S/c1-28-11-7-25-15-12(17(26)24-18(25)27)6-13(19(21,22)23)14(16(15)29-8-11)9-2-4-10(20)5-3-9;/h2-6,11H,7-8H2,1H3,(H,24,26,27);1H2/t11-;/m0./s1.
What are the key properties of (12S)-8-(4-fluorophenyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione;sulfane?
(12S)-8-(4-fluorophenyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione;sulfane has a molecular weight of 460.47 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-8-(4-fluorophenyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione;sulfane is sourced from PubChem (CID 165014099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).