3-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]propanoic acid

C26H36N2O5S2 — CID 154618785

IUPAC3-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]propanoic acid
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCCC(=O)O)cc2S(=O)(=O)N1
InChIInChI=1S/C26H36N2O5S2/c1-4-6-14-26(15-7-5-2)19-28(20-11-9-8-10-12-20)21-17-23(34-3)22(33-16-13-25(29)30)18-24(21)35(31,32)27-26/h8-12,17-18,27H,4-7,13-16,19H2,1-3H3,(H,29,30)
InChIKeyXHOVXESPVIUTMC-UHFFFAOYSA-N
MW520.72 g/mol
LogP5.81
Rot. Bonds12

About 3-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]propanoic acid

3-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]propanoic acid (PubChem CID 154618785) has the molecular formula C26H36N2O5S2 and a molecular weight of 520.72 g/mol. Its IUPAC name is 3-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]propanoic acid.

Molecular Properties

Compound Name3-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]propanoic acid
PubChem CID154618785
Molecular FormulaC26H36N2O5S2
Molecular Weight520.72 g/mol
Exact Mass520.21
IUPAC Name3-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]propanoic acid
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCCC(=O)O)cc2S(=O)(=O)N1
InChIInChI=1S/C26H36N2O5S2/c1-4-6-14-26(15-7-5-2)19-28(20-11-9-8-10-12-20)21-17-23(34-3)22(33-16-13-25(29)30)18-24(21)35(31,32)27-26/h8-12,17-18,27H,4-7,13-16,19H2,1-3H3,(H,29,30)
InChIKeyXHOVXESPVIUTMC-UHFFFAOYSA-N
XLogP5.81
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.72
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]propanoic acid?
The IUPAC name of 3-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]propanoic acid (CID 154618785) is 3-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]propanoic acid.
What is the SMILES notation for 3-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]propanoic acid?
The canonical SMILES for 3-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]propanoic acid is CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCCC(=O)O)cc2S(=O)(=O)N1.
What is the InChIKey of 3-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]propanoic acid?
The InChIKey is XHOVXESPVIUTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O5S2/c1-4-6-14-26(15-7-5-2)19-28(20-11-9-8-10-12-20)21-17-23(34-3)22(33-16-13-25(29)30)18-24(21)35(31,32)27-26/h8-12,17-18,27H,4-7,13-16,19H2,1-3H3,(H,29,30).
What are the key properties of 3-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]propanoic acid?
3-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]propanoic acid has a molecular weight of 520.72 g/mol, XLogP of 5.81, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]propanoic acid is sourced from PubChem (CID 154618785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).