2-[2,5-dichloro-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]phenyl]sulfanylacetic acid

C15H17Cl2NO5S — CID 59888558

IUPAC2-[2,5-dichloro-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]phenyl]sulfanylacetic acid
SMILESCC(C)(C)OC(=O)CNC(=O)c1cc(Cl)c(SCC(=O)O)cc1Cl
InChIInChI=1S/C15H17Cl2NO5S/c1-15(2,3)23-13(21)6-18-14(22)8-4-10(17)11(5-9(8)16)24-7-12(19)20/h4-5H,6-7H2,1-3H3,(H,18,22)(H,19,20)
InChIKeyFEKGZPNNAUBTJH-UHFFFAOYSA-N
MW394.28 g/mol
LogP3.24
Rot. Bonds6

About 2-[2,5-dichloro-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]phenyl]sulfanylacetic acid

2-[2,5-dichloro-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]phenyl]sulfanylacetic acid (PubChem CID 59888558) has the molecular formula C15H17Cl2NO5S and a molecular weight of 394.28 g/mol. Its IUPAC name is 2-[2,5-dichloro-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2,5-dichloro-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]phenyl]sulfanylacetic acid
PubChem CID59888558
Molecular FormulaC15H17Cl2NO5S
Molecular Weight394.28 g/mol
Exact Mass393.02
IUPAC Name2-[2,5-dichloro-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]phenyl]sulfanylacetic acid
SMILESCC(C)(C)OC(=O)CNC(=O)c1cc(Cl)c(SCC(=O)O)cc1Cl
InChIInChI=1S/C15H17Cl2NO5S/c1-15(2,3)23-13(21)6-18-14(22)8-4-10(17)11(5-9(8)16)24-7-12(19)20/h4-5H,6-7H2,1-3H3,(H,18,22)(H,19,20)
InChIKeyFEKGZPNNAUBTJH-UHFFFAOYSA-N
XLogP3.24
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.28
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dichloro-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]phenyl]sulfanylacetic acid?
The IUPAC name of 2-[2,5-dichloro-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]phenyl]sulfanylacetic acid (CID 59888558) is 2-[2,5-dichloro-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2,5-dichloro-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[2,5-dichloro-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]phenyl]sulfanylacetic acid is CC(C)(C)OC(=O)CNC(=O)c1cc(Cl)c(SCC(=O)O)cc1Cl.
What is the InChIKey of 2-[2,5-dichloro-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]phenyl]sulfanylacetic acid?
The InChIKey is FEKGZPNNAUBTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2NO5S/c1-15(2,3)23-13(21)6-18-14(22)8-4-10(17)11(5-9(8)16)24-7-12(19)20/h4-5H,6-7H2,1-3H3,(H,18,22)(H,19,20).
What are the key properties of 2-[2,5-dichloro-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]phenyl]sulfanylacetic acid?
2-[2,5-dichloro-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]phenyl]sulfanylacetic acid has a molecular weight of 394.28 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dichloro-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]phenyl]sulfanylacetic acid is sourced from PubChem (CID 59888558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).