methyl 3-[(4-chloro-2-fluorobenzoyl)-(2-methoxyethyl)amino]-5-methylthiophene-2-carboxylate

C17H17ClFNO4S — CID 143654956

IUPACmethyl 3-[(4-chloro-2-fluorobenzoyl)-(2-methoxyethyl)amino]-5-methylthiophene-2-carboxylate
SMILESCOCCN(C(=O)c1ccc(Cl)cc1F)c1cc(C)sc1C(=O)OC
InChIInChI=1S/C17H17ClFNO4S/c1-10-8-14(15(25-10)17(22)24-3)20(6-7-23-2)16(21)12-5-4-11(18)9-13(12)19/h4-5,8-9H,6-7H2,1-3H3
InChIKeyMSCDDXCOAFNYIV-UHFFFAOYSA-N
MW385.84 g/mol
LogP3.93
Rot. Bonds6

About methyl 3-[(4-chloro-2-fluorobenzoyl)-(2-methoxyethyl)amino]-5-methylthiophene-2-carboxylate

methyl 3-[(4-chloro-2-fluorobenzoyl)-(2-methoxyethyl)amino]-5-methylthiophene-2-carboxylate (PubChem CID 143654956) has the molecular formula C17H17ClFNO4S and a molecular weight of 385.84 g/mol. Its IUPAC name is methyl 3-[(4-chloro-2-fluorobenzoyl)-(2-methoxyethyl)amino]-5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-chloro-2-fluorobenzoyl)-(2-methoxyethyl)amino]-5-methylthiophene-2-carboxylate
PubChem CID143654956
Molecular FormulaC17H17ClFNO4S
Molecular Weight385.84 g/mol
Exact Mass385.06
IUPAC Namemethyl 3-[(4-chloro-2-fluorobenzoyl)-(2-methoxyethyl)amino]-5-methylthiophene-2-carboxylate
SMILESCOCCN(C(=O)c1ccc(Cl)cc1F)c1cc(C)sc1C(=O)OC
InChIInChI=1S/C17H17ClFNO4S/c1-10-8-14(15(25-10)17(22)24-3)20(6-7-23-2)16(21)12-5-4-11(18)9-13(12)19/h4-5,8-9H,6-7H2,1-3H3
InChIKeyMSCDDXCOAFNYIV-UHFFFAOYSA-N
XLogP3.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.84
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-chloro-2-fluorobenzoyl)-(2-methoxyethyl)amino]-5-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[(4-chloro-2-fluorobenzoyl)-(2-methoxyethyl)amino]-5-methylthiophene-2-carboxylate (CID 143654956) is methyl 3-[(4-chloro-2-fluorobenzoyl)-(2-methoxyethyl)amino]-5-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-chloro-2-fluorobenzoyl)-(2-methoxyethyl)amino]-5-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(4-chloro-2-fluorobenzoyl)-(2-methoxyethyl)amino]-5-methylthiophene-2-carboxylate is COCCN(C(=O)c1ccc(Cl)cc1F)c1cc(C)sc1C(=O)OC.
What is the InChIKey of methyl 3-[(4-chloro-2-fluorobenzoyl)-(2-methoxyethyl)amino]-5-methylthiophene-2-carboxylate?
The InChIKey is MSCDDXCOAFNYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO4S/c1-10-8-14(15(25-10)17(22)24-3)20(6-7-23-2)16(21)12-5-4-11(18)9-13(12)19/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of methyl 3-[(4-chloro-2-fluorobenzoyl)-(2-methoxyethyl)amino]-5-methylthiophene-2-carboxylate?
methyl 3-[(4-chloro-2-fluorobenzoyl)-(2-methoxyethyl)amino]-5-methylthiophene-2-carboxylate has a molecular weight of 385.84 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-chloro-2-fluorobenzoyl)-(2-methoxyethyl)amino]-5-methylthiophene-2-carboxylate is sourced from PubChem (CID 143654956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).