methyl 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-5-propylthiophene-3-carboxylate

C17H17ClFNO3S — CID 4100084

IUPACmethyl 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-5-propylthiophene-3-carboxylate
SMILESCCCc1cc(C(=O)OC)c(NC(=O)Cc2c(F)cccc2Cl)s1
InChIInChI=1S/C17H17ClFNO3S/c1-3-5-10-8-12(17(22)23-2)16(24-10)20-15(21)9-11-13(18)6-4-7-14(11)19/h4,6-8H,3,5,9H2,1-2H3,(H,20,21)
InChIKeyXVILTXPUHBCVJU-UHFFFAOYSA-N
MW369.85 g/mol
LogP4.46
Rot. Bonds6

About methyl 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-5-propylthiophene-3-carboxylate

methyl 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-5-propylthiophene-3-carboxylate (PubChem CID 4100084) has the molecular formula C17H17ClFNO3S and a molecular weight of 369.85 g/mol. Its IUPAC name is methyl 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-5-propylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-5-propylthiophene-3-carboxylate
PubChem CID4100084
Molecular FormulaC17H17ClFNO3S
Molecular Weight369.85 g/mol
Exact Mass369.06
IUPAC Namemethyl 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-5-propylthiophene-3-carboxylate
SMILESCCCc1cc(C(=O)OC)c(NC(=O)Cc2c(F)cccc2Cl)s1
InChIInChI=1S/C17H17ClFNO3S/c1-3-5-10-8-12(17(22)23-2)16(24-10)20-15(21)9-11-13(18)6-4-7-14(11)19/h4,6-8H,3,5,9H2,1-2H3,(H,20,21)
InChIKeyXVILTXPUHBCVJU-UHFFFAOYSA-N
XLogP4.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-5-propylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-5-propylthiophene-3-carboxylate (CID 4100084) is methyl 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-5-propylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-5-propylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-5-propylthiophene-3-carboxylate is CCCc1cc(C(=O)OC)c(NC(=O)Cc2c(F)cccc2Cl)s1.
What is the InChIKey of methyl 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-5-propylthiophene-3-carboxylate?
The InChIKey is XVILTXPUHBCVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO3S/c1-3-5-10-8-12(17(22)23-2)16(24-10)20-15(21)9-11-13(18)6-4-7-14(11)19/h4,6-8H,3,5,9H2,1-2H3,(H,20,21).
What are the key properties of methyl 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-5-propylthiophene-3-carboxylate?
methyl 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-5-propylthiophene-3-carboxylate has a molecular weight of 369.85 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-5-propylthiophene-3-carboxylate is sourced from PubChem (CID 4100084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).