methyl 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate

C16H15ClFNO3S2 — CID 2738235

IUPACmethyl 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(C)csc1NC(=O)CSCc1c(F)cccc1Cl
InChIInChI=1S/C16H15ClFNO3S2/c1-9-6-24-15(14(9)16(21)22-2)19-13(20)8-23-7-10-11(17)4-3-5-12(10)18/h3-6H,7-8H2,1-2H3,(H,19,20)
InChIKeyHRJLZBMDRBGBNF-UHFFFAOYSA-N
MW387.89 g/mol
LogP4.51
Rot. Bonds6

About methyl 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate

methyl 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 2738235) has the molecular formula C16H15ClFNO3S2 and a molecular weight of 387.89 g/mol. Its IUPAC name is methyl 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID2738235
Molecular FormulaC16H15ClFNO3S2
Molecular Weight387.89 g/mol
Exact Mass387.02
IUPAC Namemethyl 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(C)csc1NC(=O)CSCc1c(F)cccc1Cl
InChIInChI=1S/C16H15ClFNO3S2/c1-9-6-24-15(14(9)16(21)22-2)19-13(20)8-23-7-10-11(17)4-3-5-12(10)18/h3-6H,7-8H2,1-2H3,(H,19,20)
InChIKeyHRJLZBMDRBGBNF-UHFFFAOYSA-N
XLogP4.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate (CID 2738235) is methyl 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate is COC(=O)c1c(C)csc1NC(=O)CSCc1c(F)cccc1Cl.
What is the InChIKey of methyl 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is HRJLZBMDRBGBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO3S2/c1-9-6-24-15(14(9)16(21)22-2)19-13(20)8-23-7-10-11(17)4-3-5-12(10)18/h3-6H,7-8H2,1-2H3,(H,19,20).
What are the key properties of methyl 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
methyl 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 387.89 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 2738235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).