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

C19H20Cl2N2O4S — CID 38935798

IUPACethyl 2-[3-(2,3-dichlorophenyl)propanoylamino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCc2cccc(Cl)c2Cl)sc(C(=O)NC)c1C
InChIInChI=1S/C19H20Cl2N2O4S/c1-4-27-19(26)14-10(2)16(17(25)22-3)28-18(14)23-13(24)9-8-11-6-5-7-12(20)15(11)21/h5-7H,4,8-9H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyGIBDINGSGFPELL-UHFFFAOYSA-N
MW443.35 g/mol
LogP4.47
Rot. Bonds7

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

ethyl 2-[3-(2,3-dichlorophenyl)propanoylamino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate (PubChem CID 38935798) has the molecular formula C19H20Cl2N2O4S and a molecular weight of 443.35 g/mol. Its IUPAC name is ethyl 2-[3-(2,3-dichlorophenyl)propanoylamino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(2,3-dichlorophenyl)propanoylamino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
PubChem CID38935798
Molecular FormulaC19H20Cl2N2O4S
Molecular Weight443.35 g/mol
Exact Mass442.05
IUPAC Nameethyl 2-[3-(2,3-dichlorophenyl)propanoylamino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCc2cccc(Cl)c2Cl)sc(C(=O)NC)c1C
InChIInChI=1S/C19H20Cl2N2O4S/c1-4-27-19(26)14-10(2)16(17(25)22-3)28-18(14)23-13(24)9-8-11-6-5-7-12(20)15(11)21/h5-7H,4,8-9H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyGIBDINGSGFPELL-UHFFFAOYSA-N
XLogP4.47
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2,3-dichlorophenyl)methyl-[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-methylazanium
CID 2657293
ethyl 2-[3-(3,4-difluorophenyl)propanoylamino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 46686797
diethyl 5-[[2-(2-chlorophenyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 994795
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 4-methyl-5-(methylcarbamoyl)-2-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 7254831
ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 7818194
ethyl 2-(butanoylamino)-5-[(3-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17061989
ethyl 2-[[2-(2-benzylanilino)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 42070530
ethyl 2-[[2-(4-chloro-3-fluoroanilino)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 55896865
ethyl 2-[[2-[(2-anilino-2-oxoethyl)-methylamino]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 55639096
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]thiophene-3-carboxylate
CID 2684463

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2,3-dichlorophenyl)propanoylamino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-(2,3-dichlorophenyl)propanoylamino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate (CID 38935798) is ethyl 2-[3-(2,3-dichlorophenyl)propanoylamino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(2,3-dichlorophenyl)propanoylamino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(2,3-dichlorophenyl)propanoylamino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCc2cccc(Cl)c2Cl)sc(C(=O)NC)c1C.
What is the InChIKey of ethyl 2-[3-(2,3-dichlorophenyl)propanoylamino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is GIBDINGSGFPELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O4S/c1-4-27-19(26)14-10(2)16(17(25)22-3)28-18(14)23-13(24)9-8-11-6-5-7-12(20)15(11)21/h5-7H,4,8-9H2,1-3H3,(H,22,25)(H,23,24).
What are the key properties of ethyl 2-[3-(2,3-dichlorophenyl)propanoylamino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
ethyl 2-[3-(2,3-dichlorophenyl)propanoylamino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 443.35 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2,3-dichlorophenyl)propanoylamino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 38935798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).