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

C25H35FN2O3S — CID 25196204

IUPAC(3S,4S,5R)-3-[(4-amino-3-ethoxy-5-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol
SMILESCCOc1cc(C[C@@H]2CS(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N
InChIInChI=1S/C25H35FN2O3S/c1-5-31-22-12-17(11-20(26)23(22)27)9-18-14-32(30)15-21(24(18)29)28-13-16-7-6-8-19(10-16)25(2,3)4/h6-8,10-12,18,21,24,28-29H,5,9,13-15,27H2,1-4H3/t18-,21+,24+,32?/m1/s1
InChIKeyBUXIDEMYQYKCLG-ANYRYXAESA-N
MW462.63 g/mol
LogP3.54
Rot. Bonds7

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

(3S,4S,5R)-3-[(4-amino-3-ethoxy-5-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol (PubChem CID 25196204) has the molecular formula C25H35FN2O3S and a molecular weight of 462.63 g/mol. Its IUPAC name is (3S,4S,5R)-3-[(4-amino-3-ethoxy-5-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol.

Molecular Properties

Compound Name(3S,4S,5R)-3-[(4-amino-3-ethoxy-5-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol
PubChem CID25196204
Molecular FormulaC25H35FN2O3S
Molecular Weight462.63 g/mol
Exact Mass462.24
IUPAC Name(3S,4S,5R)-3-[(4-amino-3-ethoxy-5-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol
SMILESCCOc1cc(C[C@@H]2CS(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N
InChIInChI=1S/C25H35FN2O3S/c1-5-31-22-12-17(11-20(26)23(22)27)9-18-14-32(30)15-21(24(18)29)28-13-16-7-6-8-19(10-16)25(2,3)4/h6-8,10-12,18,21,24,28-29H,5,9,13-15,27H2,1-4H3/t18-,21+,24+,32?/m1/s1
InChIKeyBUXIDEMYQYKCLG-ANYRYXAESA-N
XLogP3.54
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.63
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S,5R)-3-[(4-amino-3-butoxy-5-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
CID 25196088
(3S,4S,5R)-3-[(4-amino-3-bromophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol
CID 68747088
(3S,4S,5R)-3-[(4-amino-3-cyclobutyloxy-5-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
CID 25196089
(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(3-methoxypropyl)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
CID 25195987
(3S,4S,5R)-3-[(4-amino-3-fluoro-5-phenylphenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
CID 25195984
(3S,4S,5R)-3-[(4-amino-3-ethenyl-5-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
CID 131739097
(3S,4S,5R)-3-[(4-amino-3-butyl-5-fluorophenyl)methyl]-5-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol
CID 141233542
(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol
CID 57384271
[(3S,4S,5R)-3-[[4-amino-3-(cyclopropylmethyl)-5-fluorophenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-yl] 2,2,2-trifluoroacetate
CID 141233530
(3S,4S,5R)-3-[(6-amino-3-pyridinyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
CID 57385530
(3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-5-[[3-fluoro-4-nitro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]thian-4-ol
CID 66649696
2-amino-5-[[(3S,4S,5R)-5-[(3-tert-butylphenyl)methylamino]-4-hydroxy-1,1-dioxothian-3-yl]methyl]-N-(2-fluoroethyl)benzamide
CID 44625178

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-3-[(4-amino-3-ethoxy-5-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol?
The IUPAC name of (3S,4S,5R)-3-[(4-amino-3-ethoxy-5-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol (CID 25196204) is (3S,4S,5R)-3-[(4-amino-3-ethoxy-5-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol.
What is the SMILES notation for (3S,4S,5R)-3-[(4-amino-3-ethoxy-5-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol?
The canonical SMILES for (3S,4S,5R)-3-[(4-amino-3-ethoxy-5-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol is CCOc1cc(C[C@@H]2CS(=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-ethoxy-5-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol?
The InChIKey is BUXIDEMYQYKCLG-ANYRYXAESA-N. The full InChI is InChI=1S/C25H35FN2O3S/c1-5-31-22-12-17(11-20(26)23(22)27)9-18-14-32(30)15-21(24(18)29)28-13-16-7-6-8-19(10-16)25(2,3)4/h6-8,10-12,18,21,24,28-29H,5,9,13-15,27H2,1-4H3/t18-,21+,24+,32?/m1/s1.
What are the key properties of (3S,4S,5R)-3-[(4-amino-3-ethoxy-5-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol?
(3S,4S,5R)-3-[(4-amino-3-ethoxy-5-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol has a molecular weight of 462.63 g/mol, XLogP of 3.54, 7 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-ethoxy-5-fluorophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol is sourced from PubChem (CID 25196204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).