(4S,5R)-3-[3-(1-benzothiophen-4-yl)propanoyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one

C23H17F6NO3S — CID 129273409

IUPAC(4S,5R)-3-[3-(1-benzothiophen-4-yl)propanoyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
SMILESC[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1C(=O)CCc1cccc2sccc12
InChIInChI=1S/C23H17F6NO3S/c1-12-20(14-9-15(22(24,25)26)11-16(10-14)23(27,28)29)33-21(32)30(12)19(31)6-5-13-3-2-4-18-17(13)7-8-34-18/h2-4,7-12,20H,5-6H2,1H3/t12-,20-/m0/s1
InChIKeyUYFVDIMGTJPFAQ-YUNKPMOVSA-N
MW501.45 g/mol
LogP6.98
Rot. Bonds4

About (4S,5R)-3-[3-(1-benzothiophen-4-yl)propanoyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one

(4S,5R)-3-[3-(1-benzothiophen-4-yl)propanoyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 129273409) has the molecular formula C23H17F6NO3S and a molecular weight of 501.45 g/mol. Its IUPAC name is (4S,5R)-3-[3-(1-benzothiophen-4-yl)propanoyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-3-[3-(1-benzothiophen-4-yl)propanoyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID129273409
Molecular FormulaC23H17F6NO3S
Molecular Weight501.45 g/mol
Exact Mass501.08
IUPAC Name(4S,5R)-3-[3-(1-benzothiophen-4-yl)propanoyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
SMILESC[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1C(=O)CCc1cccc2sccc12
InChIInChI=1S/C23H17F6NO3S/c1-12-20(14-9-15(22(24,25)26)11-16(10-14)23(27,28)29)33-21(32)30(12)19(31)6-5-13-3-2-4-18-17(13)7-8-34-18/h2-4,7-12,20H,5-6H2,1H3/t12-,20-/m0/s1
InChIKeyUYFVDIMGTJPFAQ-YUNKPMOVSA-N
XLogP6.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.45
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[3-(1-benzothiophen-4-yl)propanoyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-3-[3-(1-benzothiophen-4-yl)propanoyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one (CID 129273409) is (4S,5R)-3-[3-(1-benzothiophen-4-yl)propanoyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-3-[3-(1-benzothiophen-4-yl)propanoyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-3-[3-(1-benzothiophen-4-yl)propanoyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one is C[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1C(=O)CCc1cccc2sccc12.
What is the InChIKey of (4S,5R)-3-[3-(1-benzothiophen-4-yl)propanoyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is UYFVDIMGTJPFAQ-YUNKPMOVSA-N. The full InChI is InChI=1S/C23H17F6NO3S/c1-12-20(14-9-15(22(24,25)26)11-16(10-14)23(27,28)29)33-21(32)30(12)19(31)6-5-13-3-2-4-18-17(13)7-8-34-18/h2-4,7-12,20H,5-6H2,1H3/t12-,20-/m0/s1.
What are the key properties of (4S,5R)-3-[3-(1-benzothiophen-4-yl)propanoyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-3-[3-(1-benzothiophen-4-yl)propanoyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 501.45 g/mol, XLogP of 6.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-[3-(1-benzothiophen-4-yl)propanoyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 129273409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).