(4S)-3-[2-[[(1R)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-[(1S)-1-hydroxyethyl]-1,3-oxazolidin-2-one

C22H21FN6O3S — CID 155520615

IUPAC(4S)-3-[2-[[(1R)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-[(1S)-1-hydroxyethyl]-1,3-oxazolidin-2-one
SMILESC[C@H](O)[C@@H]1COC(=O)N1c1nc(N[C@H](C)c2cn(-c3ccc(F)cc3)cn2)nc2ccsc12
InChIInChI=1S/C22H21FN6O3S/c1-12(17-9-28(11-24-17)15-5-3-14(23)4-6-15)25-21-26-16-7-8-33-19(16)20(27-21)29-18(13(2)30)10-32-22(29)31/h3-9,11-13,18,30H,10H2,1-2H3,(H,25,26,27)/t12-,13+,18+/m1/s1
InChIKeyHLITUJBDEYGTOB-VBHSOAQHSA-N
MW468.51 g/mol
LogP3.90
Rot. Bonds6

About (4S)-3-[2-[[(1R)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-[(1S)-1-hydroxyethyl]-1,3-oxazolidin-2-one

(4S)-3-[2-[[(1R)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-[(1S)-1-hydroxyethyl]-1,3-oxazolidin-2-one (PubChem CID 155520615) has the molecular formula C22H21FN6O3S and a molecular weight of 468.51 g/mol. Its IUPAC name is (4S)-3-[2-[[(1R)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-[(1S)-1-hydroxyethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[[(1R)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-[(1S)-1-hydroxyethyl]-1,3-oxazolidin-2-one
PubChem CID155520615
Molecular FormulaC22H21FN6O3S
Molecular Weight468.51 g/mol
Exact Mass468.14
IUPAC Name(4S)-3-[2-[[(1R)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-[(1S)-1-hydroxyethyl]-1,3-oxazolidin-2-one
SMILESC[C@H](O)[C@@H]1COC(=O)N1c1nc(N[C@H](C)c2cn(-c3ccc(F)cc3)cn2)nc2ccsc12
InChIInChI=1S/C22H21FN6O3S/c1-12(17-9-28(11-24-17)15-5-3-14(23)4-6-15)25-21-26-16-7-8-33-19(16)20(27-21)29-18(13(2)30)10-32-22(29)31/h3-9,11-13,18,30H,10H2,1-2H3,(H,25,26,27)/t12-,13+,18+/m1/s1
InChIKeyHLITUJBDEYGTOB-VBHSOAQHSA-N
XLogP3.90
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (4S)-3-[2-[[(1R)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-[(1S)-1-hydroxyethyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[[(1R)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-[(1S)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[[(1R)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-[(1S)-1-hydroxyethyl]-1,3-oxazolidin-2-one (CID 155520615) is (4S)-3-[2-[[(1R)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-[(1S)-1-hydroxyethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[[(1R)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-[(1S)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[[(1R)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-[(1S)-1-hydroxyethyl]-1,3-oxazolidin-2-one is C[C@H](O)[C@@H]1COC(=O)N1c1nc(N[C@H](C)c2cn(-c3ccc(F)cc3)cn2)nc2ccsc12.
What is the InChIKey of (4S)-3-[2-[[(1R)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-[(1S)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The InChIKey is HLITUJBDEYGTOB-VBHSOAQHSA-N. The full InChI is InChI=1S/C22H21FN6O3S/c1-12(17-9-28(11-24-17)15-5-3-14(23)4-6-15)25-21-26-16-7-8-33-19(16)20(27-21)29-18(13(2)30)10-32-22(29)31/h3-9,11-13,18,30H,10H2,1-2H3,(H,25,26,27)/t12-,13+,18+/m1/s1.
What are the key properties of (4S)-3-[2-[[(1R)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-[(1S)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
(4S)-3-[2-[[(1R)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-[(1S)-1-hydroxyethyl]-1,3-oxazolidin-2-one has a molecular weight of 468.51 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[[(1R)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-[(1S)-1-hydroxyethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 155520615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).