3-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydropyrido[2,3-f][1,2,5]thiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid

C22H26FN3O5S2 — CID 174057190

IUPAC3-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydropyrido[2,3-f][1,2,5]thiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
SMILESCCCCC1CN(c2ccccc2)c2nc(SC)c(OC=C(F)C(=O)O)cc2S(=O)(=O)N1C
InChIInChI=1S/C22H26FN3O5S2/c1-4-5-9-16-13-26(15-10-7-6-8-11-15)20-19(33(29,30)25(16)2)12-18(21(24-20)32-3)31-14-17(23)22(27)28/h6-8,10-12,14,16H,4-5,9,13H2,1-3H3,(H,27,28)
InChIKeyFLAXKSFUKBSPDX-UHFFFAOYSA-N
MW495.60 g/mol
LogP4.41
Rot. Bonds8

About 3-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydropyrido[2,3-f][1,2,5]thiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid

3-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydropyrido[2,3-f][1,2,5]thiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid (PubChem CID 174057190) has the molecular formula C22H26FN3O5S2 and a molecular weight of 495.60 g/mol. Its IUPAC name is 3-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydropyrido[2,3-f][1,2,5]thiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name3-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydropyrido[2,3-f][1,2,5]thiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
PubChem CID174057190
Molecular FormulaC22H26FN3O5S2
Molecular Weight495.60 g/mol
Exact Mass495.13
IUPAC Name3-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydropyrido[2,3-f][1,2,5]thiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
SMILESCCCCC1CN(c2ccccc2)c2nc(SC)c(OC=C(F)C(=O)O)cc2S(=O)(=O)N1C
InChIInChI=1S/C22H26FN3O5S2/c1-4-5-9-16-13-26(15-10-7-6-8-11-15)20-19(33(29,30)25(16)2)12-18(21(24-20)32-3)31-14-17(23)22(27)28/h6-8,10-12,14,16H,4-5,9,13H2,1-3H3,(H,27,28)
InChIKeyFLAXKSFUKBSPDX-UHFFFAOYSA-N
XLogP4.41
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydropyrido[2,3-f][1,2,5]thiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?
The IUPAC name of 3-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydropyrido[2,3-f][1,2,5]thiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid (CID 174057190) is 3-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydropyrido[2,3-f][1,2,5]thiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid.
What is the SMILES notation for 3-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydropyrido[2,3-f][1,2,5]thiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?
The canonical SMILES for 3-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydropyrido[2,3-f][1,2,5]thiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid is CCCCC1CN(c2ccccc2)c2nc(SC)c(OC=C(F)C(=O)O)cc2S(=O)(=O)N1C.
What is the InChIKey of 3-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydropyrido[2,3-f][1,2,5]thiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?
The InChIKey is FLAXKSFUKBSPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O5S2/c1-4-5-9-16-13-26(15-10-7-6-8-11-15)20-19(33(29,30)25(16)2)12-18(21(24-20)32-3)31-14-17(23)22(27)28/h6-8,10-12,14,16H,4-5,9,13H2,1-3H3,(H,27,28).
What are the key properties of 3-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydropyrido[2,3-f][1,2,5]thiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?
3-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydropyrido[2,3-f][1,2,5]thiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid has a molecular weight of 495.60 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydropyrido[2,3-f][1,2,5]thiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 174057190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).