(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)methylphosphonic acid;2,2,2-trifluoroacetic acid

C27H37F3NO8PS — CID 71237628

IUPAC(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)methylphosphonic acid;2,2,2-trifluoroacetic acid
SMILESCCCCC1(CCCC)CS(=O)(=O)c2cc(CP(=O)(O)O)c(OC)cc2C(c2ccccc2)N1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H36NO6PS.C2HF3O2/c1-4-6-13-25(14-7-5-2)18-34(30,31)23-15-20(17-33(27,28)29)22(32-3)16-21(23)24(26-25)19-11-9-8-10-12-19;3-2(4,5)1(6)7/h8-12,15-16,24,26H,4-7,13-14,17-18H2,1-3H3,(H2,27,28,29);(H,6,7)
InChIKeyHXIKKZHNPRYUOQ-UHFFFAOYSA-N
MW623.63 g/mol
LogP5.59
Rot. Bonds10

About (3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)methylphosphonic acid;2,2,2-trifluoroacetic acid

(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)methylphosphonic acid;2,2,2-trifluoroacetic acid (PubChem CID 71237628) has the molecular formula C27H37F3NO8PS and a molecular weight of 623.63 g/mol. Its IUPAC name is (3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)methylphosphonic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)methylphosphonic acid;2,2,2-trifluoroacetic acid
PubChem CID71237628
Molecular FormulaC27H37F3NO8PS
Molecular Weight623.63 g/mol
Exact Mass623.19
IUPAC Name(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)methylphosphonic acid;2,2,2-trifluoroacetic acid
SMILESCCCCC1(CCCC)CS(=O)(=O)c2cc(CP(=O)(O)O)c(OC)cc2C(c2ccccc2)N1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H36NO6PS.C2HF3O2/c1-4-6-13-25(14-7-5-2)18-34(30,31)23-15-20(17-33(27,28)29)22(32-3)16-21(23)24(26-25)19-11-9-8-10-12-19;3-2(4,5)1(6)7/h8-12,15-16,24,26H,4-7,13-14,17-18H2,1-3H3,(H2,27,28,29);(H,6,7)
InChIKeyHXIKKZHNPRYUOQ-UHFFFAOYSA-N
XLogP5.59
TPSA150.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.63
LogP ≤ 55.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)methylphosphonic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)methylphosphonic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)methylphosphonic acid;2,2,2-trifluoroacetic acid (CID 71237628) is (3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)methylphosphonic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)methylphosphonic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)methylphosphonic acid;2,2,2-trifluoroacetic acid is CCCCC1(CCCC)CS(=O)(=O)c2cc(CP(=O)(O)O)c(OC)cc2C(c2ccccc2)N1.O=C(O)C(F)(F)F.
What is the InChIKey of (3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)methylphosphonic acid;2,2,2-trifluoroacetic acid?
The InChIKey is HXIKKZHNPRYUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36NO6PS.C2HF3O2/c1-4-6-13-25(14-7-5-2)18-34(30,31)23-15-20(17-33(27,28)29)22(32-3)16-21(23)24(26-25)19-11-9-8-10-12-19;3-2(4,5)1(6)7/h8-12,15-16,24,26H,4-7,13-14,17-18H2,1-3H3,(H2,27,28,29);(H,6,7).
What are the key properties of (3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)methylphosphonic acid;2,2,2-trifluoroacetic acid?
(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)methylphosphonic acid;2,2,2-trifluoroacetic acid has a molecular weight of 623.63 g/mol, XLogP of 5.59, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)methylphosphonic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71237628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).