3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid

C25H20ClNO5S2 — CID 167664507

IUPAC3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
SMILESCc1oncc1-c1ccc(-c2ccc(Cl)s2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1
InChIInChI=1S/C25H20ClNO5S2/c1-14-21(12-27-32-14)16-4-6-19(22-8-9-24(26)33-22)18(10-16)13-34(30,31)23-11-17(25(28)29)5-7-20(23)15-2-3-15/h4-12,15H,2-3,13H2,1H3,(H,28,29)
InChIKeyXEXAHEBDPIIVOV-UHFFFAOYSA-N
MW514.02 g/mol
LogP6.58
Rot. Bonds7

About 3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid

3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid (PubChem CID 167664507) has the molecular formula C25H20ClNO5S2 and a molecular weight of 514.02 g/mol. Its IUPAC name is 3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
PubChem CID167664507
Molecular FormulaC25H20ClNO5S2
Molecular Weight514.02 g/mol
Exact Mass513.05
IUPAC Name3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
SMILESCc1oncc1-c1ccc(-c2ccc(Cl)s2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1
InChIInChI=1S/C25H20ClNO5S2/c1-14-21(12-27-32-14)16-4-6-19(22-8-9-24(26)33-22)18(10-16)13-34(30,31)23-11-17(25(28)29)5-7-20(23)15-2-3-15/h4-12,15H,2-3,13H2,1H3,(H,28,29)
InChIKeyXEXAHEBDPIIVOV-UHFFFAOYSA-N
XLogP6.58
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.02
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid (CID 167664507) is 3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid is Cc1oncc1-c1ccc(-c2ccc(Cl)s2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.
What is the InChIKey of 3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
The InChIKey is XEXAHEBDPIIVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO5S2/c1-14-21(12-27-32-14)16-4-6-19(22-8-9-24(26)33-22)18(10-16)13-34(30,31)23-11-17(25(28)29)5-7-20(23)15-2-3-15/h4-12,15H,2-3,13H2,1H3,(H,28,29).
What are the key properties of 3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid has a molecular weight of 514.02 g/mol, XLogP of 6.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid is sourced from PubChem (CID 167664507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).