(3S,4S,5R)-3-[(4-amino-3-ethenyl-5-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol

C25H33FN2O3S — CID 131739097

IUPAC(3S,4S,5R)-3-[(4-amino-3-ethenyl-5-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
SMILESC=Cc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N
InChIInChI=1S/C25H33FN2O3S/c1-5-18-9-17(12-21(26)23(18)27)10-19-14-32(30,31)15-22(24(19)29)28-13-16-7-6-8-20(11-16)25(2,3)4/h5-9,11-12,19,22,24,28-29H,1,10,13-15,27H2,2-4H3/t19-,22+,24+/m1/s1
InChIKeyCALSDRQRZZDVLE-UCFCWBNQSA-N
MW460.62 g/mol
LogP3.45
Rot. Bonds6

About (3S,4S,5R)-3-[(4-amino-3-ethenyl-5-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol

(3S,4S,5R)-3-[(4-amino-3-ethenyl-5-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol (PubChem CID 131739097) has the molecular formula C25H33FN2O3S and a molecular weight of 460.62 g/mol. Its IUPAC name is (3S,4S,5R)-3-[(4-amino-3-ethenyl-5-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol.

Molecular Properties

Compound Name(3S,4S,5R)-3-[(4-amino-3-ethenyl-5-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
PubChem CID131739097
Molecular FormulaC25H33FN2O3S
Molecular Weight460.62 g/mol
Exact Mass460.22
IUPAC Name(3S,4S,5R)-3-[(4-amino-3-ethenyl-5-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
SMILESC=Cc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N
InChIInChI=1S/C25H33FN2O3S/c1-5-18-9-17(12-21(26)23(18)27)10-19-14-32(30,31)15-22(24(19)29)28-13-16-7-6-8-20(11-16)25(2,3)4/h5-9,11-12,19,22,24,28-29H,1,10,13-15,27H2,2-4H3/t19-,22+,24+/m1/s1
InChIKeyCALSDRQRZZDVLE-UCFCWBNQSA-N
XLogP3.45
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-3-[(4-amino-3-ethenyl-5-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?
The IUPAC name of (3S,4S,5R)-3-[(4-amino-3-ethenyl-5-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol (CID 131739097) is (3S,4S,5R)-3-[(4-amino-3-ethenyl-5-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol.
What is the SMILES notation for (3S,4S,5R)-3-[(4-amino-3-ethenyl-5-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?
The canonical SMILES for (3S,4S,5R)-3-[(4-amino-3-ethenyl-5-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol is C=Cc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N.
What is the InChIKey of (3S,4S,5R)-3-[(4-amino-3-ethenyl-5-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?
The InChIKey is CALSDRQRZZDVLE-UCFCWBNQSA-N. The full InChI is InChI=1S/C25H33FN2O3S/c1-5-18-9-17(12-21(26)23(18)27)10-19-14-32(30,31)15-22(24(19)29)28-13-16-7-6-8-20(11-16)25(2,3)4/h5-9,11-12,19,22,24,28-29H,1,10,13-15,27H2,2-4H3/t19-,22+,24+/m1/s1.
What are the key properties of (3S,4S,5R)-3-[(4-amino-3-ethenyl-5-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?
(3S,4S,5R)-3-[(4-amino-3-ethenyl-5-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol has a molecular weight of 460.62 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-3-[(4-amino-3-ethenyl-5-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol is sourced from PubChem (CID 131739097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).