but-2-enedioic acid;3-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol

C22H22F3NO6S — CID 70575380

IUPACbut-2-enedioic acid;3-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
SMILESCN1CCc2cc(O)c(O)c(Sc3ccc(C(F)(F)F)cc3)c2CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H18F3NO2S.C4H4O4/c1-22-8-6-11-10-15(23)16(24)17(14(11)7-9-22)25-13-4-2-12(3-5-13)18(19,20)21;5-3(6)1-2-4(7)8/h2-5,10,23-24H,6-9H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyHYBVXXUOKNLJGU-UHFFFAOYSA-N
MW485.48 g/mol
LogP4.01
Rot. Bonds4

About but-2-enedioic acid;3-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol

but-2-enedioic acid;3-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol (PubChem CID 70575380) has the molecular formula C22H22F3NO6S and a molecular weight of 485.48 g/mol. Its IUPAC name is but-2-enedioic acid;3-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol.

Molecular Properties

Compound Namebut-2-enedioic acid;3-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
PubChem CID70575380
Molecular FormulaC22H22F3NO6S
Molecular Weight485.48 g/mol
Exact Mass485.11
IUPAC Namebut-2-enedioic acid;3-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
SMILESCN1CCc2cc(O)c(O)c(Sc3ccc(C(F)(F)F)cc3)c2CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H18F3NO2S.C4H4O4/c1-22-8-6-11-10-15(23)16(24)17(14(11)7-9-22)25-13-4-2-12(3-5-13)18(19,20)21;5-3(6)1-2-4(7)8/h2-5,10,23-24H,6-9H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyHYBVXXUOKNLJGU-UHFFFAOYSA-N
XLogP4.01
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.48
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;3-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol?
The IUPAC name of but-2-enedioic acid;3-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol (CID 70575380) is but-2-enedioic acid;3-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol.
What is the SMILES notation for but-2-enedioic acid;3-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol?
The canonical SMILES for but-2-enedioic acid;3-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol is CN1CCc2cc(O)c(O)c(Sc3ccc(C(F)(F)F)cc3)c2CC1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;3-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol?
The InChIKey is HYBVXXUOKNLJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO2S.C4H4O4/c1-22-8-6-11-10-15(23)16(24)17(14(11)7-9-22)25-13-4-2-12(3-5-13)18(19,20)21;5-3(6)1-2-4(7)8/h2-5,10,23-24H,6-9H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;3-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol?
but-2-enedioic acid;3-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol has a molecular weight of 485.48 g/mol, XLogP of 4.01, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;3-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol is sourced from PubChem (CID 70575380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).