ethyl 2-[3-(3,4-difluorophenyl)propanoylamino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate

C19H20F2N2O4S — CID 46686797

IUPACethyl 2-[3-(3,4-difluorophenyl)propanoylamino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCc2ccc(F)c(F)c2)sc(C(=O)NC)c1C
InChIInChI=1S/C19H20F2N2O4S/c1-4-27-19(26)15-10(2)16(17(25)22-3)28-18(15)23-14(24)8-6-11-5-7-12(20)13(21)9-11/h5,7,9H,4,6,8H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyPOISQVWPCKHFQN-UHFFFAOYSA-N
MW410.44 g/mol
LogP3.44
Rot. Bonds7

About ethyl 2-[3-(3,4-difluorophenyl)propanoylamino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate

ethyl 2-[3-(3,4-difluorophenyl)propanoylamino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate (PubChem CID 46686797) has the molecular formula C19H20F2N2O4S and a molecular weight of 410.44 g/mol. Its IUPAC name is ethyl 2-[3-(3,4-difluorophenyl)propanoylamino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(3,4-difluorophenyl)propanoylamino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
PubChem CID46686797
Molecular FormulaC19H20F2N2O4S
Molecular Weight410.44 g/mol
Exact Mass410.11
IUPAC Nameethyl 2-[3-(3,4-difluorophenyl)propanoylamino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCc2ccc(F)c(F)c2)sc(C(=O)NC)c1C
InChIInChI=1S/C19H20F2N2O4S/c1-4-27-19(26)15-10(2)16(17(25)22-3)28-18(15)23-14(24)8-6-11-5-7-12(20)13(21)9-11/h5,7,9H,4,6,8H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyPOISQVWPCKHFQN-UHFFFAOYSA-N
XLogP3.44
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[2-(3-fluorophenyl)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 18102569
ethyl 2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 17469407
ethyl 2-[3-(2,3-dichlorophenyl)propanoylamino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 38935798
ethyl 2-[(3-fluoro-4-methylbenzoyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 18102583
4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[3-(4-methylphenyl)propanoylamino]thiophene-2,4-dicarboxylate
CID 28694305
ethyl 2-[(2-fluorobenzoyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 17410751
ethyl 2-[[2-(4-chloro-3-fluoroanilino)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 55896865
ethyl 5-acetyl-4-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 1185690
ethyl 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 18291127
diethyl 5-[(3,4-difluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1227156
ethyl 4-methyl-5-[(2-methylphenyl)carbamoyl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 1123323
diethyl 5-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19236940

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3,4-difluorophenyl)propanoylamino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-(3,4-difluorophenyl)propanoylamino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate (CID 46686797) is ethyl 2-[3-(3,4-difluorophenyl)propanoylamino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(3,4-difluorophenyl)propanoylamino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(3,4-difluorophenyl)propanoylamino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCc2ccc(F)c(F)c2)sc(C(=O)NC)c1C.
What is the InChIKey of ethyl 2-[3-(3,4-difluorophenyl)propanoylamino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is POISQVWPCKHFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O4S/c1-4-27-19(26)15-10(2)16(17(25)22-3)28-18(15)23-14(24)8-6-11-5-7-12(20)13(21)9-11/h5,7,9H,4,6,8H2,1-3H3,(H,22,25)(H,23,24).
What are the key properties of ethyl 2-[3-(3,4-difluorophenyl)propanoylamino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
ethyl 2-[3-(3,4-difluorophenyl)propanoylamino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 410.44 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3,4-difluorophenyl)propanoylamino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 46686797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).