5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-(3,4,5-trifluorophenyl)-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-4-methylthiophene-2-carboxylic acid

C32H28F3N3O5S — CID 56968513

IUPAC5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-(3,4,5-trifluorophenyl)-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-4-methylthiophene-2-carboxylic acid
SMILESCOc1ccc(-c2sc(C(=O)O)cc2C)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(F)c(F)c(F)c2)[C@@H]1C
InChIInChI=1S/C32H28F3N3O5S/c1-16-11-26(31(39)40)44-30(16)18-5-7-25(42-3)21(12-18)20-6-8-27(37-9-4-10-37)36-24(20)15-38-17(2)29(43-32(38)41)19-13-22(33)28(35)23(34)14-19/h5-8,11-14,17,29H,4,9-10,15H2,1-3H3,(H,39,40)/t17-,29-/m0/s1
InChIKeyCRVHLGCYFSZABZ-ADKRDUOOSA-N
MW623.65 g/mol
LogP7.20
Rot. Bonds8

About 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-(3,4,5-trifluorophenyl)-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-4-methylthiophene-2-carboxylic acid

5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-(3,4,5-trifluorophenyl)-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-4-methylthiophene-2-carboxylic acid (PubChem CID 56968513) has the molecular formula C32H28F3N3O5S and a molecular weight of 623.65 g/mol. Its IUPAC name is 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-(3,4,5-trifluorophenyl)-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-(3,4,5-trifluorophenyl)-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-4-methylthiophene-2-carboxylic acid
PubChem CID56968513
Molecular FormulaC32H28F3N3O5S
Molecular Weight623.65 g/mol
Exact Mass623.17
IUPAC Name5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-(3,4,5-trifluorophenyl)-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-4-methylthiophene-2-carboxylic acid
SMILESCOc1ccc(-c2sc(C(=O)O)cc2C)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(F)c(F)c(F)c2)[C@@H]1C
InChIInChI=1S/C32H28F3N3O5S/c1-16-11-26(31(39)40)44-30(16)18-5-7-25(42-3)21(12-18)20-6-8-27(37-9-4-10-37)36-24(20)15-38-17(2)29(43-32(38)41)19-13-22(33)28(35)23(34)14-19/h5-8,11-14,17,29H,4,9-10,15H2,1-3H3,(H,39,40)/t17-,29-/m0/s1
InChIKeyCRVHLGCYFSZABZ-ADKRDUOOSA-N
XLogP7.20
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.65
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-(3,4,5-trifluorophenyl)-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-4-methylthiophene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-(3,4,5-trifluorophenyl)-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-(3,4,5-trifluorophenyl)-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-4-methylthiophene-2-carboxylic acid (CID 56968513) is 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-(3,4,5-trifluorophenyl)-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-(3,4,5-trifluorophenyl)-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-(3,4,5-trifluorophenyl)-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-4-methylthiophene-2-carboxylic acid is COc1ccc(-c2sc(C(=O)O)cc2C)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(F)c(F)c(F)c2)[C@@H]1C.
What is the InChIKey of 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-(3,4,5-trifluorophenyl)-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-4-methylthiophene-2-carboxylic acid?
The InChIKey is CRVHLGCYFSZABZ-ADKRDUOOSA-N. The full InChI is InChI=1S/C32H28F3N3O5S/c1-16-11-26(31(39)40)44-30(16)18-5-7-25(42-3)21(12-18)20-6-8-27(37-9-4-10-37)36-24(20)15-38-17(2)29(43-32(38)41)19-13-22(33)28(35)23(34)14-19/h5-8,11-14,17,29H,4,9-10,15H2,1-3H3,(H,39,40)/t17-,29-/m0/s1.
What are the key properties of 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-(3,4,5-trifluorophenyl)-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-4-methylthiophene-2-carboxylic acid?
5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-(3,4,5-trifluorophenyl)-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-4-methylthiophene-2-carboxylic acid has a molecular weight of 623.65 g/mol, XLogP of 7.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-(3,4,5-trifluorophenyl)-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 56968513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).