ethyl 2-[[2-(4-chloro-3-fluoroanilino)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate

C18H19ClFN3O4S — CID 55896865

IUPACethyl 2-[[2-(4-chloro-3-fluoroanilino)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CNc2ccc(Cl)c(F)c2)sc(C(=O)NC)c1C
InChIInChI=1S/C18H19ClFN3O4S/c1-4-27-18(26)14-9(2)15(16(25)21-3)28-17(14)23-13(24)8-22-10-5-6-11(19)12(20)7-10/h5-7,22H,4,8H2,1-3H3,(H,21,25)(H,23,24)
InChIKeyYDMIRZYSFMVRKG-UHFFFAOYSA-N
MW427.89 g/mol
LogP3.44
Rot. Bonds7

About ethyl 2-[[2-(4-chloro-3-fluoroanilino)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate

ethyl 2-[[2-(4-chloro-3-fluoroanilino)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate (PubChem CID 55896865) has the molecular formula C18H19ClFN3O4S and a molecular weight of 427.89 g/mol. Its IUPAC name is ethyl 2-[[2-(4-chloro-3-fluoroanilino)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-chloro-3-fluoroanilino)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
PubChem CID55896865
Molecular FormulaC18H19ClFN3O4S
Molecular Weight427.89 g/mol
Exact Mass427.08
IUPAC Nameethyl 2-[[2-(4-chloro-3-fluoroanilino)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CNc2ccc(Cl)c(F)c2)sc(C(=O)NC)c1C
InChIInChI=1S/C18H19ClFN3O4S/c1-4-27-18(26)14-9(2)15(16(25)21-3)28-17(14)23-13(24)8-22-10-5-6-11(19)12(20)7-10/h5-7,22H,4,8H2,1-3H3,(H,21,25)(H,23,24)
InChIKeyYDMIRZYSFMVRKG-UHFFFAOYSA-N
XLogP3.44
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[2-[3-(2,2-dimethylpropanoylamino)anilino]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 31763392
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(3-nitroanilino)acetyl]amino]thiophene-3-carboxylate
CID 26506129
ethyl 2-[3-(3,4-difluorophenyl)propanoylamino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 46686797
ethyl 2-[(2-chloro-5-methylsulfanylbenzoyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 34170537
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[3-(1-methyltetrazol-5-yl)anilino]acetyl]amino]thiophene-3-carboxylate
CID 55600804
ethyl 2-[[2-(3-fluorophenyl)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 18102569
ethyl 2-[(3-fluoro-4-methylbenzoyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 18102583
ethyl 2-[(2-fluorobenzoyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 17410751
ethyl 2-[3-(2,3-dichlorophenyl)propanoylamino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 38935798
ethyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 46647839
ethyl 2-[[2-(2-benzylanilino)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 42070530
ethyl 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 78869946

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-chloro-3-fluoroanilino)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(4-chloro-3-fluoroanilino)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate (CID 55896865) is ethyl 2-[[2-(4-chloro-3-fluoroanilino)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4-chloro-3-fluoroanilino)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4-chloro-3-fluoroanilino)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CNc2ccc(Cl)c(F)c2)sc(C(=O)NC)c1C.
What is the InChIKey of ethyl 2-[[2-(4-chloro-3-fluoroanilino)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is YDMIRZYSFMVRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN3O4S/c1-4-27-18(26)14-9(2)15(16(25)21-3)28-17(14)23-13(24)8-22-10-5-6-11(19)12(20)7-10/h5-7,22H,4,8H2,1-3H3,(H,21,25)(H,23,24).
What are the key properties of ethyl 2-[[2-(4-chloro-3-fluoroanilino)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
ethyl 2-[[2-(4-chloro-3-fluoroanilino)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 427.89 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-chloro-3-fluoroanilino)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 55896865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).