(4-methylsulfanylphenyl)methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate

C18H18FNO3S2 — CID 7812459

IUPAC(4-methylsulfanylphenyl)methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate
SMILESCSc1ccc(COC(=O)CSCC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C18H18FNO3S2/c1-24-16-8-2-13(3-9-16)10-23-18(22)12-25-11-17(21)20-15-6-4-14(19)5-7-15/h2-9H,10-12H2,1H3,(H,20,21)
InChIKeyBQCAVPMEMAGMBE-UHFFFAOYSA-N
MW379.48 g/mol
LogP3.96
Rot. Bonds8

About (4-methylsulfanylphenyl)methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate

(4-methylsulfanylphenyl)methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate (PubChem CID 7812459) has the molecular formula C18H18FNO3S2 and a molecular weight of 379.48 g/mol. Its IUPAC name is (4-methylsulfanylphenyl)methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name(4-methylsulfanylphenyl)methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate
PubChem CID7812459
Molecular FormulaC18H18FNO3S2
Molecular Weight379.48 g/mol
Exact Mass379.07
IUPAC Name(4-methylsulfanylphenyl)methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate
SMILESCSc1ccc(COC(=O)CSCC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C18H18FNO3S2/c1-24-16-8-2-13(3-9-16)10-23-18(22)12-25-11-17(21)20-15-6-4-14(19)5-7-15/h2-9H,10-12H2,1H3,(H,20,21)
InChIKeyBQCAVPMEMAGMBE-UHFFFAOYSA-N
XLogP3.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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4-(2-Fluoro-4-benzyloxycarbonylaminophenyl)-3,6-dihydro-2H-thiopyran
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CID 20299075
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CID 21876712

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl)methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of (4-methylsulfanylphenyl)methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate (CID 7812459) is (4-methylsulfanylphenyl)methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for (4-methylsulfanylphenyl)methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for (4-methylsulfanylphenyl)methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate is CSc1ccc(COC(=O)CSCC(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of (4-methylsulfanylphenyl)methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate?
The InChIKey is BQCAVPMEMAGMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3S2/c1-24-16-8-2-13(3-9-16)10-23-18(22)12-25-11-17(21)20-15-6-4-14(19)5-7-15/h2-9H,10-12H2,1H3,(H,20,21).
What are the key properties of (4-methylsulfanylphenyl)methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate?
(4-methylsulfanylphenyl)methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate has a molecular weight of 379.48 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl)methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 7812459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).