7,8-dimethyl-2-(trifluoromethyl)-6-[5-(trifluoromethyl)thiophen-3-yl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine

C20H15F6N3O2S2 — CID 59618658

IUPAC7,8-dimethyl-2-(trifluoromethyl)-6-[5-(trifluoromethyl)thiophen-3-yl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
SMILESCc1ccc2c(c1C)N(S(=O)(=O)c1csc(C(F)(F)F)c1)Cc1ccc(C(F)(F)F)nc1N2
InChIInChI=1S/C20H15F6N3O2S2/c1-10-3-5-14-17(11(10)2)29(33(30,31)13-7-16(32-9-13)20(24,25)26)8-12-4-6-15(19(21,22)23)28-18(12)27-14/h3-7,9H,8H2,1-2H3,(H,27,28)
InChIKeyKKZDYVMERDWSLD-UHFFFAOYSA-N
MW507.48 g/mol
LogP6.25
Rot. Bonds2

About 7,8-dimethyl-2-(trifluoromethyl)-6-[5-(trifluoromethyl)thiophen-3-yl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine

7,8-dimethyl-2-(trifluoromethyl)-6-[5-(trifluoromethyl)thiophen-3-yl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine (PubChem CID 59618658) has the molecular formula C20H15F6N3O2S2 and a molecular weight of 507.48 g/mol. Its IUPAC name is 7,8-dimethyl-2-(trifluoromethyl)-6-[5-(trifluoromethyl)thiophen-3-yl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine.

Molecular Properties

Compound Name7,8-dimethyl-2-(trifluoromethyl)-6-[5-(trifluoromethyl)thiophen-3-yl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
PubChem CID59618658
Molecular FormulaC20H15F6N3O2S2
Molecular Weight507.48 g/mol
Exact Mass507.05
IUPAC Name7,8-dimethyl-2-(trifluoromethyl)-6-[5-(trifluoromethyl)thiophen-3-yl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
SMILESCc1ccc2c(c1C)N(S(=O)(=O)c1csc(C(F)(F)F)c1)Cc1ccc(C(F)(F)F)nc1N2
InChIInChI=1S/C20H15F6N3O2S2/c1-10-3-5-14-17(11(10)2)29(33(30,31)13-7-16(32-9-13)20(24,25)26)8-12-4-6-15(19(21,22)23)28-18(12)27-14/h3-7,9H,8H2,1-2H3,(H,27,28)
InChIKeyKKZDYVMERDWSLD-UHFFFAOYSA-N
XLogP6.25
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.48
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-2-(trifluoromethyl)-6-[5-(trifluoromethyl)thiophen-3-yl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine?
The IUPAC name of 7,8-dimethyl-2-(trifluoromethyl)-6-[5-(trifluoromethyl)thiophen-3-yl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine (CID 59618658) is 7,8-dimethyl-2-(trifluoromethyl)-6-[5-(trifluoromethyl)thiophen-3-yl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine.
What is the SMILES notation for 7,8-dimethyl-2-(trifluoromethyl)-6-[5-(trifluoromethyl)thiophen-3-yl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine?
The canonical SMILES for 7,8-dimethyl-2-(trifluoromethyl)-6-[5-(trifluoromethyl)thiophen-3-yl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine is Cc1ccc2c(c1C)N(S(=O)(=O)c1csc(C(F)(F)F)c1)Cc1ccc(C(F)(F)F)nc1N2.
What is the InChIKey of 7,8-dimethyl-2-(trifluoromethyl)-6-[5-(trifluoromethyl)thiophen-3-yl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine?
The InChIKey is KKZDYVMERDWSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F6N3O2S2/c1-10-3-5-14-17(11(10)2)29(33(30,31)13-7-16(32-9-13)20(24,25)26)8-12-4-6-15(19(21,22)23)28-18(12)27-14/h3-7,9H,8H2,1-2H3,(H,27,28).
What are the key properties of 7,8-dimethyl-2-(trifluoromethyl)-6-[5-(trifluoromethyl)thiophen-3-yl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine?
7,8-dimethyl-2-(trifluoromethyl)-6-[5-(trifluoromethyl)thiophen-3-yl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine has a molecular weight of 507.48 g/mol, XLogP of 6.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-2-(trifluoromethyl)-6-[5-(trifluoromethyl)thiophen-3-yl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine is sourced from PubChem (CID 59618658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).