ethyl 2-[(3,4-dichlorophenyl)carbamoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate

C21H18Cl2N2O4S — CID 19187588

IUPACethyl 2-[(3,4-dichlorophenyl)carbamoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H18Cl2N2O4S/c1-3-29-20(26)18-15(12-4-7-14(28-2)8-5-12)11-30-19(18)25-21(27)24-13-6-9-16(22)17(23)10-13/h4-11H,3H2,1-2H3,(H2,24,25,27)
InChIKeyGTDXCWURAQQWQJ-UHFFFAOYSA-N
MW465.36 g/mol
LogP6.55
Rot. Bonds6

About ethyl 2-[(3,4-dichlorophenyl)carbamoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate

ethyl 2-[(3,4-dichlorophenyl)carbamoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate (PubChem CID 19187588) has the molecular formula C21H18Cl2N2O4S and a molecular weight of 465.36 g/mol. Its IUPAC name is ethyl 2-[(3,4-dichlorophenyl)carbamoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3,4-dichlorophenyl)carbamoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
PubChem CID19187588
Molecular FormulaC21H18Cl2N2O4S
Molecular Weight465.36 g/mol
Exact Mass464.04
IUPAC Nameethyl 2-[(3,4-dichlorophenyl)carbamoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H18Cl2N2O4S/c1-3-29-20(26)18-15(12-4-7-14(28-2)8-5-12)11-30-19(18)25-21(27)24-13-6-9-16(22)17(23)10-13/h4-11H,3H2,1-2H3,(H2,24,25,27)
InChIKeyGTDXCWURAQQWQJ-UHFFFAOYSA-N
XLogP6.55
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.36
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(3,4-dichlorophenyl)carbamoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate with MolForge

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Related Compounds

[2-[[3-ethoxycarbonyl-4-(4-methoxyphenyl)thiophen-2-yl]amino]-2-oxoethyl]-diethylazanium
CID 2108169
ethyl 4-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 1354018
ethyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 19241025
ethyl 2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 84561309
ethyl 2-(phenylcarbamoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 28693276
ethyl 2-[(4,6-dimethylpyridine-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19224453
ethyl 4-(4-chlorophenyl)-2-(ethoxycarbonylamino)thiophene-3-carboxylate
CID 1291533
ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 55542457
ethyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 4172264
ethyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4217429
ethyl 2-[[2-(cyclopropanecarbonyloxy)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 7863303
ethyl 4-(4-chlorophenyl)-2-(propanoylamino)thiophene-3-carboxylate
CID 725127

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,4-dichlorophenyl)carbamoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(3,4-dichlorophenyl)carbamoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate (CID 19187588) is ethyl 2-[(3,4-dichlorophenyl)carbamoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3,4-dichlorophenyl)carbamoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(3,4-dichlorophenyl)carbamoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 2-[(3,4-dichlorophenyl)carbamoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
The InChIKey is GTDXCWURAQQWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O4S/c1-3-29-20(26)18-15(12-4-7-14(28-2)8-5-12)11-30-19(18)25-21(27)24-13-6-9-16(22)17(23)10-13/h4-11H,3H2,1-2H3,(H2,24,25,27).
What are the key properties of ethyl 2-[(3,4-dichlorophenyl)carbamoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
ethyl 2-[(3,4-dichlorophenyl)carbamoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate has a molecular weight of 465.36 g/mol, XLogP of 6.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,4-dichlorophenyl)carbamoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 19187588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).